REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1yl7_1_C DATA FIRST_RESID 1 DATA SEQUENCE ARVGVLGAKG KVGATMVRAV AAADDLTLSA ELDAGDPLSL LTDGNTEVVI DATA SEQUENCE DFTHPDVVMG NLEFLIDNGI HAVVGTTGFT AERFQQVESW LVAKPNTSVL DATA SEQUENCE IAPNFAIGAV LSMHFAKQAA RFFDSAEVIE LHHPHKADAP SGTAARTAKL DATA SEQUENCE IAEARKGLPP NPDATSTSLP GARGADVDGI PVHAVRLAGL VAHQEVLFGT DATA SEQUENCE EGETLTIRHD SLDRTSFVPG VLLAVRRIAE RPGLTVGLEP LLDLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 R N 0.209 120.727 120.500 0.029 0.000 2.229 2 R HA 0.592 4.932 4.340 0.000 0.000 0.328 2 R C -1.165 175.152 176.300 0.028 0.000 1.009 2 R CA -0.457 55.657 56.100 0.024 0.000 0.864 2 R CB 1.191 31.502 30.300 0.018 0.000 1.085 2 R HN 0.399 nan 8.270 nan 0.000 0.453 3 V N 1.642 121.572 119.914 0.027 0.000 2.604 3 V HA 0.632 4.752 4.120 0.000 0.000 0.305 3 V C 0.506 176.617 176.094 0.029 0.000 1.043 3 V CA -0.913 61.405 62.300 0.031 0.000 0.888 3 V CB 1.933 33.773 31.823 0.029 0.000 0.995 3 V HN 0.955 nan 8.190 nan 0.000 0.429 4 G N 2.129 110.949 108.800 0.034 0.000 2.432 4 G HA2 0.688 4.648 3.960 0.000 0.000 0.331 4 G HA3 0.688 4.648 3.960 0.000 0.000 0.331 4 G C -1.351 173.573 174.900 0.040 0.000 1.170 4 G CA -0.681 44.439 45.100 0.034 0.000 0.943 4 G HN 0.609 nan 8.290 nan 0.000 0.483 5 V N 1.740 121.676 119.914 0.037 0.000 2.525 5 V HA 0.405 4.525 4.120 0.000 0.000 0.299 5 V C -0.150 175.972 176.094 0.046 0.000 1.034 5 V CA -0.572 61.758 62.300 0.050 0.000 0.863 5 V CB 1.370 33.222 31.823 0.048 0.000 0.999 5 V HN 0.599 nan 8.190 nan 0.000 0.423 6 L N 3.546 124.804 121.223 0.058 0.000 2.325 6 L HA 0.723 5.063 4.340 0.000 0.000 0.279 6 L C 1.163 178.079 176.870 0.076 0.000 1.054 6 L CA -0.209 54.660 54.840 0.047 0.000 0.804 6 L CB 1.419 43.499 42.059 0.036 0.000 1.200 6 L HN 0.940 nan 8.230 nan 0.000 0.436 7 G N 2.093 110.928 108.800 0.058 0.000 2.324 7 G HA2 -0.226 3.734 3.960 0.000 0.000 0.292 7 G HA3 -0.226 3.734 3.960 0.000 0.000 0.292 7 G C 0.637 175.576 174.900 0.065 0.000 1.079 7 G CA 0.209 45.352 45.100 0.072 0.000 1.026 7 G HN 0.926 nan 8.290 nan 0.000 0.506 8 A N -0.818 122.025 122.820 0.040 0.000 2.238 8 A HA 0.417 4.737 4.320 0.000 0.000 0.208 8 A C 1.696 179.291 177.584 0.018 0.000 1.177 8 A CA 1.538 53.593 52.037 0.030 0.000 0.804 8 A CB 0.030 19.042 19.000 0.020 0.000 0.823 8 A HN 0.504 nan 8.150 nan 0.000 0.482 9 K N -0.676 119.735 120.400 0.018 0.000 2.564 9 K HA 0.204 4.524 4.320 0.000 0.000 0.201 9 K C 0.745 177.353 176.600 0.014 0.000 1.086 9 K CA 0.093 56.386 56.287 0.011 0.000 1.062 9 K CB 1.019 33.522 32.500 0.005 0.000 0.849 9 K HN 0.362 nan 8.250 nan 0.000 0.529 10 G N 0.690 109.505 108.800 0.025 0.000 2.562 10 G HA2 0.046 4.006 3.960 0.000 0.000 0.275 10 G HA3 0.046 4.006 3.960 0.000 0.000 0.275 10 G C 0.456 175.364 174.900 0.014 0.000 1.196 10 G CA -0.356 44.763 45.100 0.031 0.000 0.908 10 G HN 0.035 nan 8.290 nan 0.000 0.524 11 K N -0.898 119.513 120.400 0.017 0.000 2.032 11 K HA -0.205 4.115 4.320 0.000 0.000 0.218 11 K C 2.494 179.079 176.600 -0.026 0.000 1.054 11 K CA 2.036 58.327 56.287 0.008 0.000 0.941 11 K CB -0.377 32.141 32.500 0.031 0.000 0.720 11 K HN 0.264 nan 8.250 nan 0.000 0.449 12 V N -0.237 119.627 119.914 -0.084 0.000 2.535 12 V HA -0.067 4.053 4.120 0.000 0.000 0.246 12 V C 2.311 178.269 176.094 -0.227 0.000 1.045 12 V CA 1.855 63.997 62.300 -0.263 0.000 1.058 12 V CB -0.785 30.589 31.823 -0.748 0.000 0.689 12 V HN 0.499 nan 8.190 nan 0.000 0.461 13 G N 0.375 109.123 108.800 -0.086 0.000 2.446 13 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 13 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 13 G C 1.753 176.644 174.900 -0.014 0.000 1.168 13 G CA 1.170 46.268 45.100 -0.003 0.000 0.771 13 G HN 0.600 nan 8.290 nan 0.000 0.551 14 A N 0.100 122.911 122.820 -0.015 0.000 1.972 14 A HA 0.009 4.329 4.320 0.000 0.000 0.219 14 A C 2.513 180.085 177.584 -0.020 0.000 1.169 14 A CA 2.385 54.415 52.037 -0.011 0.000 0.635 14 A CB -0.789 18.206 19.000 -0.008 0.000 0.810 14 A HN 0.311 nan 8.150 nan 0.000 0.446 15 T N -0.013 114.520 114.554 -0.035 0.000 2.821 15 T HA -0.098 4.252 4.350 0.000 0.000 0.267 15 T C 1.829 176.507 174.700 -0.037 0.000 1.046 15 T CA 1.521 63.599 62.100 -0.036 0.000 1.139 15 T CB -0.216 68.629 68.868 -0.039 0.000 0.871 15 T HN 0.289 nan 8.240 nan 0.000 0.454 16 M N 0.841 120.411 119.600 -0.051 0.000 2.319 16 M HA 0.083 4.563 4.480 0.000 0.000 0.265 16 M C 2.343 178.638 176.300 -0.008 0.000 1.068 16 M CA 0.538 55.818 55.300 -0.032 0.000 1.118 16 M CB -1.350 31.233 32.600 -0.028 0.000 1.395 16 M HN 0.120 nan 8.290 nan 0.000 0.435 17 V N 0.650 120.561 119.914 -0.006 0.000 2.261 17 V HA -0.275 3.845 4.120 0.000 0.000 0.246 17 V C 2.443 178.536 176.094 -0.001 0.000 1.047 17 V CA 1.783 64.083 62.300 0.001 0.000 1.015 17 V CB -0.564 31.260 31.823 0.001 0.000 0.642 17 V HN 0.438 nan 8.190 nan 0.000 0.446 18 R N 0.342 120.839 120.500 -0.006 0.000 2.115 18 R HA -0.059 4.281 4.340 0.000 0.000 0.230 18 R C 2.345 178.643 176.300 -0.004 0.000 1.111 18 R CA 1.360 57.457 56.100 -0.005 0.000 0.976 18 R CB -0.564 29.732 30.300 -0.008 0.000 0.870 18 R HN 0.531 nan 8.270 nan 0.000 0.445 19 A N 0.777 123.594 122.820 -0.005 0.000 1.929 19 A HA -0.055 4.265 4.320 0.000 0.000 0.216 19 A C 2.345 179.930 177.584 0.002 0.000 1.176 19 A CA 0.990 53.026 52.037 -0.003 0.000 0.628 19 A CB -0.360 18.637 19.000 -0.006 0.000 0.816 19 A HN 0.097 nan 8.150 nan 0.000 0.444 20 V N -0.090 119.826 119.914 0.004 0.000 2.343 20 V HA -0.235 3.885 4.120 0.000 0.000 0.247 20 V C 3.056 179.155 176.094 0.008 0.000 1.051 20 V CA 1.930 64.235 62.300 0.008 0.000 1.036 20 V CB -1.108 30.721 31.823 0.011 0.000 0.654 20 V HN 0.599 nan 8.190 nan 0.000 0.451 21 A N -0.037 122.786 122.820 0.006 0.000 1.933 21 A HA -0.075 4.245 4.320 0.000 0.000 0.218 21 A C 2.330 179.916 177.584 0.005 0.000 1.175 21 A CA 1.839 53.879 52.037 0.005 0.000 0.628 21 A CB -0.705 18.297 19.000 0.004 0.000 0.814 21 A HN 0.585 nan 8.150 nan 0.000 0.444 22 A N -0.651 122.171 122.820 0.003 0.000 2.172 22 A HA 0.462 4.782 4.320 0.000 0.000 0.216 22 A C 1.332 178.919 177.584 0.005 0.000 1.154 22 A CA 0.956 52.995 52.037 0.003 0.000 0.701 22 A CB -0.784 18.216 19.000 0.001 0.000 0.789 22 A HN 0.976 nan 8.150 nan 0.000 0.465 23 A N -0.334 122.490 122.820 0.007 0.000 2.327 23 A HA 0.457 4.777 4.320 0.000 0.000 0.283 23 A C 0.526 178.115 177.584 0.010 0.000 1.127 23 A CA -0.282 51.761 52.037 0.009 0.000 0.810 23 A CB 0.397 19.404 19.000 0.011 0.000 1.066 23 A HN 0.249 nan 8.150 nan 0.000 0.492 24 D N 1.243 121.649 120.400 0.010 0.000 2.123 24 D HA -0.104 4.536 4.640 0.000 0.000 0.200 24 D C 0.739 177.046 176.300 0.011 0.000 0.976 24 D CA 1.799 55.805 54.000 0.010 0.000 0.831 24 D CB -0.085 40.721 40.800 0.009 0.000 0.974 24 D HN 0.736 nan 8.370 nan 0.000 0.469 25 D N -0.099 120.309 120.400 0.013 0.000 2.312 25 D HA 0.007 4.647 4.640 0.000 0.000 0.211 25 D C 0.267 176.577 176.300 0.016 0.000 0.964 25 D CA 0.560 54.569 54.000 0.015 0.000 0.877 25 D CB 0.195 41.005 40.800 0.017 0.000 0.924 25 D HN 0.177 nan 8.370 nan 0.000 0.515 26 L N 0.243 121.475 121.223 0.015 0.000 2.385 26 L HA 0.462 4.802 4.340 0.000 0.000 0.273 26 L C -0.540 176.338 176.870 0.015 0.000 0.990 26 L CA -0.685 54.165 54.840 0.017 0.000 0.821 26 L CB 2.326 44.395 42.059 0.017 0.000 1.279 26 L HN -0.245 nan 8.230 nan 0.000 0.412 27 T N 2.615 117.179 114.554 0.016 0.000 2.807 27 T HA 0.474 4.824 4.350 0.000 0.000 0.279 27 T C -0.510 174.199 174.700 0.014 0.000 0.993 27 T CA -0.555 61.553 62.100 0.013 0.000 0.970 27 T CB 2.109 70.984 68.868 0.012 0.000 0.950 27 T HN 0.228 nan 8.240 nan 0.000 0.441 28 L N 3.354 124.584 121.223 0.012 0.000 2.380 28 L HA 0.413 4.753 4.340 0.000 0.000 0.273 28 L C 1.080 177.958 176.870 0.012 0.000 1.138 28 L CA 0.787 55.635 54.840 0.013 0.000 0.832 28 L CB 0.739 42.803 42.059 0.010 0.000 1.124 28 L HN 0.867 nan 8.230 nan 0.000 0.454 29 S N 2.740 118.449 115.700 0.014 0.000 3.039 29 S HA 0.615 5.085 4.470 0.000 0.000 0.251 29 S C 0.339 174.946 174.600 0.013 0.000 1.064 29 S CA 0.209 58.418 58.200 0.014 0.000 0.822 29 S CB 0.015 63.224 63.200 0.016 0.000 0.802 29 S HN 0.813 nan 8.310 nan 0.000 0.519 30 A N 1.131 123.960 122.820 0.015 0.000 2.359 30 A HA 0.731 5.051 4.320 0.000 0.000 0.303 30 A C -1.267 176.324 177.584 0.012 0.000 1.066 30 A CA -0.605 51.439 52.037 0.012 0.000 0.730 30 A CB 1.179 20.188 19.000 0.015 0.000 1.211 30 A HN 0.328 nan 8.150 nan 0.000 0.439 31 E N 2.826 123.029 120.200 0.006 0.000 2.489 31 E HA 0.403 4.753 4.350 0.000 0.000 0.232 31 E C -1.188 175.412 176.600 0.000 0.000 0.990 31 E CA -0.103 56.302 56.400 0.007 0.000 0.768 31 E CB 1.170 30.874 29.700 0.006 0.000 1.270 31 E HN 0.590 nan 8.360 nan 0.000 0.423 32 L N 1.954 123.176 121.223 -0.002 0.000 2.309 32 L HA 0.519 4.859 4.340 0.000 0.000 0.282 32 L C -0.000 176.866 176.870 -0.006 0.000 1.036 32 L CA -0.586 54.246 54.840 -0.014 0.000 0.806 32 L CB 1.188 43.226 42.059 -0.035 0.000 1.220 32 L HN 0.411 nan 8.230 nan 0.000 0.429 33 D N 0.811 121.204 120.400 -0.011 0.000 2.720 33 D HA 0.597 5.237 4.640 0.000 0.000 0.232 33 D C -0.425 175.865 176.300 -0.017 0.000 1.173 33 D CA -0.302 53.695 54.000 -0.005 0.000 1.082 33 D CB 1.201 42.000 40.800 -0.002 0.000 1.235 33 D HN 0.576 nan 8.370 nan 0.000 0.636 34 A N -1.272 121.538 122.820 -0.016 0.000 2.498 34 A HA 0.481 4.801 4.320 0.000 0.000 0.239 34 A C 1.198 178.763 177.584 -0.032 0.000 1.068 34 A CA 0.769 52.790 52.037 -0.027 0.000 0.766 34 A CB -0.578 18.405 19.000 -0.028 0.000 1.003 34 A HN 1.110 nan 8.150 nan 0.000 0.497 35 G N 1.512 110.289 108.800 -0.039 0.000 2.212 35 G HA2 -0.208 3.752 3.960 0.000 0.000 0.266 35 G HA3 -0.208 3.752 3.960 0.000 0.000 0.266 35 G C -0.018 174.855 174.900 -0.044 0.000 0.978 35 G CA 0.477 45.553 45.100 -0.039 0.000 0.632 35 G HN 0.837 nan 8.290 nan 0.000 0.537 36 D N 1.788 122.159 120.400 -0.049 0.000 2.302 36 D HA 0.509 5.149 4.640 0.000 0.000 0.248 36 D C -1.740 174.510 176.300 -0.083 0.000 1.094 36 D CA -0.868 53.098 54.000 -0.057 0.000 0.897 36 D CB 1.134 41.904 40.800 -0.050 0.000 1.200 36 D HN 0.145 nan 8.370 nan 0.000 0.429 37 P HA 0.185 nan 4.420 nan 0.000 0.274 37 P C 0.603 177.802 177.300 -0.169 0.000 1.231 37 P CA -0.358 62.671 63.100 -0.118 0.000 0.790 37 P CB 0.820 32.471 31.700 -0.081 0.000 0.951 38 L N 0.368 121.413 121.223 -0.297 0.000 2.591 38 L HA -0.025 4.315 4.340 0.000 0.000 0.228 38 L C 1.794 178.497 176.870 -0.278 0.000 1.133 38 L CA 0.448 55.007 54.840 -0.468 0.000 0.880 38 L CB -0.484 40.906 42.059 -1.115 0.000 1.033 38 L HN 0.341 nan 8.230 nan 0.000 0.450 39 S N 0.741 116.369 115.700 -0.120 0.000 2.383 39 S HA -0.138 4.332 4.470 0.000 0.000 0.229 39 S C 1.906 176.521 174.600 0.025 0.000 1.030 39 S CA 1.179 59.388 58.200 0.014 0.000 1.002 39 S CB -0.277 62.925 63.200 0.005 0.000 0.829 39 S HN 0.397 nan 8.310 nan 0.000 0.467 40 L N 0.942 122.156 121.223 -0.014 0.000 2.349 40 L HA -0.112 4.228 4.340 0.000 0.000 0.220 40 L C 1.930 178.811 176.870 0.017 0.000 1.130 40 L CA 0.700 55.538 54.840 -0.003 0.000 0.791 40 L CB -0.773 41.275 42.059 -0.018 0.000 0.918 40 L HN 0.302 nan 8.230 nan 0.000 0.444 41 L N -0.819 120.427 121.223 0.039 0.000 2.068 41 L HA -0.103 4.237 4.340 0.000 0.000 0.204 41 L C 2.826 179.745 176.870 0.081 0.000 1.076 41 L CA 1.641 56.525 54.840 0.074 0.000 0.753 41 L CB -1.030 41.113 42.059 0.140 0.000 0.910 41 L HN 0.348 nan 8.230 nan 0.000 0.439 42 T N -4.190 110.432 114.554 0.113 0.000 2.951 42 T HA -0.111 4.239 4.350 0.000 0.000 0.268 42 T C 1.359 176.083 174.700 0.041 0.000 1.073 42 T CA 0.979 63.124 62.100 0.074 0.000 1.134 42 T CB -0.291 68.633 68.868 0.093 0.000 0.884 42 T HN 0.177 nan 8.240 nan 0.000 0.479 43 D N 1.381 121.804 120.400 0.038 0.000 2.347 43 D HA 0.131 4.771 4.640 0.000 0.000 0.213 43 D C 1.890 178.199 176.300 0.016 0.000 0.985 43 D CA 0.679 54.692 54.000 0.022 0.000 0.879 43 D CB -0.159 40.651 40.800 0.017 0.000 0.919 43 D HN 0.625 nan 8.370 nan 0.000 0.526 44 G N 0.234 109.046 108.800 0.019 0.000 3.192 44 G HA2 -0.005 3.955 3.960 0.000 0.000 0.239 44 G HA3 -0.005 3.955 3.960 0.000 0.000 0.239 44 G C 0.210 175.117 174.900 0.013 0.000 1.084 44 G CA -0.438 44.671 45.100 0.014 0.000 0.784 44 G HN 0.151 nan 8.290 nan 0.000 0.540 45 N N 0.129 118.836 118.700 0.012 0.000 2.740 45 N HA -0.168 4.572 4.740 0.000 0.000 0.248 45 N C -0.174 175.338 175.510 0.004 0.000 1.062 45 N CA 0.654 53.707 53.050 0.005 0.000 0.704 45 N CB -1.751 36.738 38.487 0.003 0.000 0.968 45 N HN 0.228 nan 8.380 nan 0.000 0.547 46 T N -0.106 114.453 114.554 0.009 0.000 2.901 46 T HA 0.072 4.422 4.350 0.000 0.000 0.301 46 T C 1.338 176.032 174.700 -0.010 0.000 1.012 46 T CA -0.100 62.006 62.100 0.010 0.000 1.135 46 T CB 1.463 70.346 68.868 0.024 0.000 0.936 46 T HN 0.179 nan 8.240 nan 0.000 0.539 47 E N 1.039 121.237 120.200 -0.003 0.000 2.201 47 E HA 0.130 4.480 4.350 0.000 0.000 0.193 47 E C -0.046 176.548 176.600 -0.009 0.000 0.957 47 E CA 0.408 56.795 56.400 -0.021 0.000 0.858 47 E CB 0.570 30.283 29.700 0.021 0.000 0.816 47 E HN 0.306 nan 8.360 nan 0.000 0.475 48 V N 1.799 121.740 119.914 0.045 0.000 2.577 48 V HA 0.275 4.395 4.120 0.000 0.000 0.303 48 V C -0.483 175.651 176.094 0.066 0.000 1.042 48 V CA -0.789 61.564 62.300 0.088 0.000 0.872 48 V CB 2.124 34.016 31.823 0.116 0.000 0.998 48 V HN -0.151 nan 8.190 nan 0.000 0.423 49 V N 5.927 125.885 119.914 0.074 0.000 2.435 49 V HA 0.527 4.647 4.120 0.000 0.000 0.290 49 V C -0.173 175.955 176.094 0.056 0.000 1.030 49 V CA -0.411 61.928 62.300 0.064 0.000 0.881 49 V CB 1.910 33.776 31.823 0.071 0.000 0.983 49 V HN 0.703 nan 8.190 nan 0.000 0.445 50 I N 4.349 124.949 120.570 0.050 0.000 2.359 50 I HA 0.409 4.579 4.170 0.000 0.000 0.294 50 I C -0.360 175.793 176.117 0.060 0.000 0.987 50 I CA -0.135 61.191 61.300 0.043 0.000 1.225 50 I CB 1.440 39.484 38.000 0.073 0.000 1.366 50 I HN 0.530 nan 8.210 nan 0.000 0.466 51 D N 6.996 127.385 120.400 -0.017 0.000 2.505 51 D HA 0.293 4.933 4.640 0.000 0.000 0.250 51 D C -1.355 174.826 176.300 -0.198 0.000 1.164 51 D CA -0.313 53.672 54.000 -0.026 0.000 0.870 51 D CB 1.067 41.860 40.800 -0.012 0.000 1.160 51 D HN 0.246 nan 8.370 nan 0.000 0.549 52 F N 2.836 122.802 119.950 0.028 0.000 2.531 52 F HA 0.149 4.676 4.527 -0.000 0.000 0.333 52 F C 1.421 177.244 175.800 0.039 0.000 1.292 52 F CA -0.387 57.630 58.000 0.027 0.000 1.184 52 F CB 1.301 40.298 39.000 -0.006 0.000 1.426 52 F HN 0.245 nan 8.300 nan 0.000 0.559 53 T N -2.774 111.866 114.554 0.143 0.000 3.274 53 T HA 0.298 4.648 4.350 0.000 0.000 0.186 53 T C -0.233 174.573 174.700 0.176 0.000 0.799 53 T CA 0.040 62.223 62.100 0.138 0.000 1.611 53 T CB 0.500 69.427 68.868 0.098 0.000 2.155 53 T HN 0.293 nan 8.240 nan 0.000 0.427 54 H N 0.446 119.529 119.070 0.021 0.000 3.112 54 H HA 0.291 4.847 4.556 0.000 0.000 0.347 54 H C -2.654 172.653 175.328 -0.035 0.000 1.188 54 H CA -1.360 54.689 56.048 0.002 0.000 1.240 54 H CB 2.220 31.981 29.762 -0.001 0.000 1.920 54 H HN 0.056 nan 8.280 nan 0.000 0.535 55 P HA -0.139 nan 4.420 nan 0.000 0.217 55 P C 0.542 177.781 177.300 -0.102 0.000 1.148 55 P CA 1.397 64.329 63.100 -0.280 0.000 0.834 55 P CB 0.372 31.855 31.700 -0.362 0.000 0.783 56 D N -1.761 118.731 120.400 0.153 0.000 2.317 56 D HA -0.072 4.568 4.640 0.000 0.000 0.211 56 D C 1.674 178.018 176.300 0.073 0.000 0.966 56 D CA 0.828 54.912 54.000 0.141 0.000 0.876 56 D CB -0.146 40.782 40.800 0.213 0.000 0.927 56 D HN 0.195 nan 8.370 nan 0.000 0.519 57 V N -2.927 117.036 119.914 0.081 0.000 3.572 57 V HA 0.161 4.281 4.120 0.000 0.000 0.260 57 V C 1.950 178.058 176.094 0.024 0.000 1.324 57 V CA -0.058 62.264 62.300 0.037 0.000 1.068 57 V CB 0.023 31.866 31.823 0.032 0.000 0.837 57 V HN 0.009 nan 8.190 nan 0.000 0.450 58 V N 1.109 121.032 119.914 0.016 0.000 2.392 58 V HA -0.216 3.904 4.120 0.000 0.000 0.249 58 V C 2.589 178.721 176.094 0.063 0.000 1.059 58 V CA 2.825 65.144 62.300 0.031 0.000 1.051 58 V CB -0.175 31.661 31.823 0.021 0.000 0.658 58 V HN 0.493 nan 8.190 nan 0.000 0.455 59 M N 0.340 119.965 119.600 0.042 0.000 2.159 59 M HA -0.045 4.435 4.480 0.000 0.000 0.263 59 M C 2.326 178.719 176.300 0.154 0.000 1.063 59 M CA 1.907 57.297 55.300 0.149 0.000 1.110 59 M CB -2.164 30.501 32.600 0.107 0.000 1.374 59 M HN 0.462 nan 8.290 nan 0.000 0.411 60 G N 0.522 109.362 108.800 0.067 0.000 2.422 60 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 60 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 60 G C 1.426 176.320 174.900 -0.009 0.000 1.140 60 G CA 0.705 45.812 45.100 0.012 0.000 0.775 60 G HN 0.404 nan 8.290 nan 0.000 0.545 61 N N 0.584 119.293 118.700 0.016 0.000 2.120 61 N HA -0.042 4.698 4.740 0.000 0.000 0.188 61 N C 2.195 177.751 175.510 0.075 0.000 1.024 61 N CA 0.732 53.800 53.050 0.030 0.000 0.852 61 N CB -0.403 38.107 38.487 0.038 0.000 1.003 61 N HN 0.311 nan 8.380 nan 0.000 0.424 62 L N 0.668 121.934 121.223 0.071 0.000 2.044 62 L HA -0.098 4.242 4.340 0.000 0.000 0.205 62 L C 2.384 179.153 176.870 -0.169 0.000 1.075 62 L CA 0.988 55.877 54.840 0.082 0.000 0.747 62 L CB -0.471 41.756 42.059 0.280 0.000 0.903 62 L HN 0.091 nan 8.230 nan 0.000 0.435 63 E N 0.486 120.340 120.200 -0.576 0.000 2.147 63 E HA -0.313 4.037 4.350 0.000 0.000 0.199 63 E C 1.934 178.243 176.600 -0.485 0.000 1.005 63 E CA 1.766 57.498 56.400 -1.112 0.000 0.810 63 E CB -0.410 28.649 29.700 -1.068 0.000 0.736 63 E HN 0.394 nan 8.360 nan 0.000 0.460 64 F N 0.331 120.083 119.950 -0.331 0.000 2.074 64 F HA -0.014 4.513 4.527 -0.000 0.000 0.293 64 F C 1.946 177.654 175.800 -0.152 0.000 1.116 64 F CA 1.612 59.492 58.000 -0.201 0.000 1.212 64 F CB -0.360 38.562 39.000 -0.131 0.000 0.998 64 F HN 0.040 nan 8.300 nan 0.000 0.471 65 L N 0.104 121.350 121.223 0.039 0.000 2.079 65 L HA -0.241 4.099 4.340 0.000 0.000 0.210 65 L C 2.364 179.158 176.870 -0.126 0.000 1.081 65 L CA 1.349 56.173 54.840 -0.026 0.000 0.752 65 L CB -0.714 41.404 42.059 0.099 0.000 0.896 65 L HN 0.245 nan 8.230 nan 0.000 0.433 66 I N -0.252 120.252 120.570 -0.110 0.000 2.163 66 I HA -0.272 3.898 4.170 0.000 0.000 0.240 66 I C 1.914 177.941 176.117 -0.149 0.000 1.081 66 I CA 1.424 62.678 61.300 -0.076 0.000 1.353 66 I CB -0.293 37.710 38.000 0.005 0.000 1.054 66 I HN 0.160 nan 8.210 nan 0.000 0.407 67 D N 0.191 120.443 120.400 -0.246 0.000 2.392 67 D HA -0.135 4.505 4.640 0.000 0.000 0.228 67 D C 1.400 177.516 176.300 -0.307 0.000 1.003 67 D CA 0.641 54.488 54.000 -0.254 0.000 0.917 67 D CB 0.025 40.654 40.800 -0.285 0.000 0.890 67 D HN 0.236 nan 8.370 nan 0.000 0.532 68 N N -1.572 116.912 118.700 -0.359 0.000 2.476 68 N HA 0.262 5.002 4.740 0.000 0.000 0.234 68 N C 1.233 176.613 175.510 -0.217 0.000 1.035 68 N CA 1.385 54.215 53.050 -0.367 0.000 1.194 68 N CB 0.370 38.539 38.487 -0.530 0.000 1.542 68 N HN 0.048 nan 8.380 nan 0.000 0.628 69 G N -0.891 107.792 108.800 -0.196 0.000 4.378 69 G HA2 0.134 4.094 3.960 0.000 0.000 0.214 69 G HA3 0.134 4.094 3.960 0.000 0.000 0.214 69 G C -0.469 174.279 174.900 -0.253 0.000 0.740 69 G CA -0.399 44.595 45.100 -0.177 0.000 0.826 69 G HN 0.216 nan 8.290 nan 0.000 0.549 70 I N 3.686 124.141 120.570 -0.193 0.000 2.416 70 I HA 0.307 4.477 4.170 0.000 0.000 0.288 70 I C 0.348 176.389 176.117 -0.126 0.000 1.051 70 I CA -0.963 60.228 61.300 -0.182 0.000 1.375 70 I CB 0.605 38.577 38.000 -0.047 0.000 1.407 70 I HN 0.053 nan 8.210 nan 0.000 0.516 71 H N 4.807 123.892 119.070 0.025 0.000 2.790 71 H HA 0.388 4.944 4.556 0.000 0.000 0.358 71 H C -0.040 175.314 175.328 0.044 0.000 1.103 71 H CA -0.391 55.678 56.048 0.034 0.000 1.426 71 H CB 0.934 30.714 29.762 0.031 0.000 1.424 71 H HN 0.677 nan 8.280 nan 0.000 0.599 72 A N 2.912 125.843 122.820 0.185 0.000 2.335 72 A HA 0.462 4.782 4.320 0.000 0.000 0.304 72 A C -0.626 177.021 177.584 0.104 0.000 1.118 72 A CA -0.674 51.437 52.037 0.124 0.000 0.757 72 A CB 0.808 19.880 19.000 0.120 0.000 1.188 72 A HN 0.408 nan 8.150 nan 0.000 0.460 73 V N 3.711 123.668 119.914 0.071 0.000 2.311 73 V HA 0.368 4.488 4.120 0.000 0.000 0.275 73 V C -0.360 175.729 176.094 -0.007 0.000 1.022 73 V CA -0.415 61.920 62.300 0.058 0.000 0.830 73 V CB 1.099 32.913 31.823 -0.016 0.000 1.012 73 V HN 0.607 nan 8.190 nan 0.000 0.452 74 V N 4.226 124.177 119.914 0.061 0.000 2.357 74 V HA 0.533 4.653 4.120 0.000 0.000 0.284 74 V C 1.106 177.165 176.094 -0.058 0.000 1.018 74 V CA 0.204 62.472 62.300 -0.053 0.000 0.841 74 V CB 1.343 33.183 31.823 0.027 0.000 0.991 74 V HN 0.852 nan 8.190 nan 0.000 0.437 75 G N 2.636 111.096 108.800 -0.566 0.000 2.762 75 G HA2 0.007 3.967 3.960 0.000 0.000 0.209 75 G HA3 0.007 3.967 3.960 0.000 0.000 0.209 75 G C 0.700 175.399 174.900 -0.335 0.000 1.134 75 G CA 0.132 44.864 45.100 -0.614 0.000 0.781 75 G HN 0.595 nan 8.290 nan 0.000 0.528 76 T N 2.397 116.775 114.554 -0.293 0.000 2.867 76 T HA 0.267 4.617 4.350 0.000 0.000 0.290 76 T C 1.132 175.917 174.700 0.142 0.000 1.025 76 T CA 0.910 63.003 62.100 -0.012 0.000 1.146 76 T CB 0.692 69.577 68.868 0.028 0.000 1.024 76 T HN 0.452 nan 8.240 nan 0.000 0.519 77 T N 0.027 114.636 114.554 0.091 0.000 2.865 77 T HA 0.586 4.936 4.350 0.000 0.000 0.302 77 T C 0.862 175.593 174.700 0.050 0.000 1.078 77 T CA -0.257 61.924 62.100 0.134 0.000 0.942 77 T CB 0.485 69.391 68.868 0.063 0.000 1.387 77 T HN 1.364 nan 8.240 nan 0.000 0.557 78 G N 0.320 109.140 108.800 0.032 0.000 2.636 78 G HA2 -0.030 3.930 3.960 0.000 0.000 0.261 78 G HA3 -0.030 3.930 3.960 0.000 0.000 0.261 78 G C -0.690 174.053 174.900 -0.261 0.000 1.018 78 G CA -0.558 44.477 45.100 -0.108 0.000 1.308 78 G HN 0.679 nan 8.290 nan 0.000 0.514 79 F N 0.875 120.756 119.950 -0.116 0.000 2.561 79 F HA 0.716 5.243 4.527 0.000 0.000 0.313 79 F C 0.711 176.424 175.800 -0.145 0.000 1.126 79 F CA 0.158 58.013 58.000 -0.242 0.000 0.918 79 F CB 2.566 41.378 39.000 -0.313 0.000 1.199 79 F HN 0.530 nan 8.300 nan 0.000 0.444 80 T N -0.673 113.847 114.554 -0.057 0.000 2.940 80 T HA 0.677 5.027 4.350 0.000 0.000 0.288 80 T C 0.871 175.667 174.700 0.160 0.000 1.045 80 T CA -0.226 61.911 62.100 0.062 0.000 1.018 80 T CB 1.727 70.592 68.868 -0.004 0.000 1.151 80 T HN 0.599 nan 8.240 nan 0.000 0.529 81 A N 0.152 123.116 122.820 0.241 0.000 1.933 81 A HA -0.049 4.271 4.320 0.000 0.000 0.218 81 A C 2.096 179.795 177.584 0.191 0.000 1.175 81 A CA 1.512 53.729 52.037 0.300 0.000 0.628 81 A CB -1.037 18.056 19.000 0.154 0.000 0.814 81 A HN 0.947 nan 8.150 nan 0.000 0.444 82 E N -0.830 119.412 120.200 0.069 0.000 2.268 82 E HA -0.120 4.230 4.350 0.000 0.000 0.195 82 E C 2.204 178.774 176.600 -0.050 0.000 0.995 82 E CA 0.440 56.842 56.400 0.004 0.000 0.836 82 E CB -0.089 29.598 29.700 -0.022 0.000 0.763 82 E HN 0.517 nan 8.360 nan 0.000 0.491 83 R N -0.315 120.128 120.500 -0.095 0.000 2.093 83 R HA -0.041 4.299 4.340 0.000 0.000 0.224 83 R C 1.949 178.145 176.300 -0.174 0.000 1.101 83 R CA 0.869 56.846 56.100 -0.206 0.000 0.979 83 R CB -0.044 30.052 30.300 -0.340 0.000 0.877 83 R HN 0.165 nan 8.270 nan 0.000 0.441 84 F N 0.928 120.919 119.950 0.068 0.000 2.206 84 F HA -0.120 4.407 4.527 0.000 0.000 0.298 84 F C 2.485 178.251 175.800 -0.056 0.000 1.090 84 F CA 0.951 58.967 58.000 0.026 0.000 1.323 84 F CB -0.226 38.777 39.000 0.005 0.000 1.028 84 F HN -0.024 nan 8.300 nan 0.000 0.492 85 Q N 0.179 120.038 119.800 0.099 0.000 2.197 85 Q HA -0.269 4.071 4.340 0.000 0.000 0.207 85 Q C 2.134 178.039 176.000 -0.158 0.000 0.984 85 Q CA 1.634 57.426 55.803 -0.019 0.000 0.869 85 Q CB -0.302 28.419 28.738 -0.028 0.000 0.906 85 Q HN 0.579 nan 8.270 nan 0.000 0.426 86 Q N -0.469 119.168 119.800 -0.273 0.000 2.119 86 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 86 Q C 2.233 177.722 176.000 -0.851 0.000 0.972 86 Q CA 1.411 56.829 55.803 -0.643 0.000 0.847 86 Q CB 0.111 28.434 28.738 -0.692 0.000 0.903 86 Q HN 0.264 nan 8.270 nan 0.000 0.433 87 V N 1.457 121.157 119.914 -0.356 0.000 2.270 87 V HA -0.222 3.898 4.120 0.000 0.000 0.245 87 V C 2.127 178.248 176.094 0.045 0.000 1.043 87 V CA 1.672 63.964 62.300 -0.013 0.000 1.014 87 V CB -0.632 31.294 31.823 0.172 0.000 0.645 87 V HN 0.298 nan 8.190 nan 0.000 0.447 88 E N 0.361 120.570 120.200 0.015 0.000 2.097 88 E HA -0.259 4.091 4.350 0.000 0.000 0.196 88 E C 2.457 179.058 176.600 0.001 0.000 1.000 88 E CA 1.829 58.243 56.400 0.024 0.000 0.804 88 E CB -0.459 29.249 29.700 0.013 0.000 0.740 88 E HN 0.552 nan 8.360 nan 0.000 0.454 89 S N -0.197 115.445 115.700 -0.097 0.000 2.382 89 S HA -0.132 4.338 4.470 0.000 0.000 0.228 89 S C 1.561 176.175 174.600 0.022 0.000 1.027 89 S CA 0.844 58.984 58.200 -0.099 0.000 0.991 89 S CB -0.193 62.870 63.200 -0.230 0.000 0.823 89 S HN 0.355 nan 8.310 nan 0.000 0.469 90 W N 1.201 122.522 121.300 0.036 0.000 2.425 90 W HA 0.172 4.832 4.660 0.000 0.000 0.277 90 W C 1.828 178.362 176.519 0.025 0.000 1.231 90 W CA 0.141 57.502 57.345 0.028 0.000 1.248 90 W CB -1.030 28.451 29.460 0.034 0.000 1.117 90 W HN 0.360 nan 8.180 nan 0.000 0.568 91 L N -0.804 120.561 121.223 0.237 0.000 2.418 91 L HA -0.084 4.256 4.340 0.000 0.000 0.218 91 L C 2.181 179.110 176.870 0.099 0.000 1.125 91 L CA 0.015 54.945 54.840 0.151 0.000 0.835 91 L CB -0.735 41.402 42.059 0.130 0.000 0.953 91 L HN -0.301 nan 8.230 nan 0.000 0.454 92 V N 0.479 120.445 119.914 0.087 0.000 2.255 92 V HA -0.330 3.790 4.120 0.000 0.000 0.247 92 V C 2.688 178.817 176.094 0.059 0.000 1.051 92 V CA 2.161 64.496 62.300 0.058 0.000 1.018 92 V CB -0.793 31.056 31.823 0.043 0.000 0.641 92 V HN 0.513 nan 8.190 nan 0.000 0.445 93 A N -0.835 122.030 122.820 0.074 0.000 2.066 93 A HA -0.035 4.285 4.320 0.000 0.000 0.218 93 A C 1.328 178.943 177.584 0.051 0.000 1.157 93 A CA 0.864 52.937 52.037 0.060 0.000 0.670 93 A CB -0.151 18.890 19.000 0.069 0.000 0.804 93 A HN 0.528 nan 8.150 nan 0.000 0.453 94 K N 0.377 120.816 120.400 0.064 0.000 2.484 94 K HA 0.302 4.622 4.320 0.000 0.000 0.226 94 K C -2.537 174.097 176.600 0.057 0.000 1.031 94 K CA -1.473 54.843 56.287 0.049 0.000 1.026 94 K CB 1.768 34.293 32.500 0.042 0.000 1.412 94 K HN 0.090 nan 8.250 nan 0.000 0.492 95 P HA 0.104 nan 4.420 nan 0.000 0.258 95 P C -0.183 177.147 177.300 0.049 0.000 1.416 95 P CA 0.296 63.423 63.100 0.046 0.000 0.927 95 P CB 0.305 32.026 31.700 0.034 0.000 1.444 96 N N -1.144 117.590 118.700 0.057 0.000 2.407 96 N HA 0.052 4.792 4.740 0.000 0.000 0.182 96 N C -0.153 175.437 175.510 0.133 0.000 1.079 96 N CA 0.273 53.365 53.050 0.071 0.000 0.882 96 N CB 0.500 39.016 38.487 0.048 0.000 1.106 96 N HN -0.101 nan 8.380 nan 0.000 0.461 97 T N 0.147 114.782 114.554 0.134 0.000 2.845 97 T HA 0.373 4.723 4.350 0.000 0.000 0.288 97 T C -0.450 174.381 174.700 0.219 0.000 0.980 97 T CA -0.468 61.774 62.100 0.236 0.000 1.071 97 T CB 1.742 70.683 68.868 0.121 0.000 0.941 97 T HN -0.095 nan 8.240 nan 0.000 0.487 98 S N 1.793 117.656 115.700 0.272 0.000 2.525 98 S HA 0.684 5.154 4.470 0.000 0.000 0.290 98 S C -0.361 174.307 174.600 0.112 0.000 1.152 98 S CA -0.788 57.450 58.200 0.063 0.000 1.072 98 S CB 1.344 64.448 63.200 -0.160 0.000 1.027 98 S HN 0.495 nan 8.310 nan 0.000 0.500 99 V N 3.112 123.077 119.914 0.084 0.000 2.876 99 V HA 0.615 4.735 4.120 0.000 0.000 0.312 99 V C -0.765 175.367 176.094 0.063 0.000 1.085 99 V CA -0.736 61.622 62.300 0.097 0.000 0.945 99 V CB 1.968 33.868 31.823 0.129 0.000 1.017 99 V HN 0.809 nan 8.190 nan 0.000 0.428 100 L N 4.568 125.835 121.223 0.073 0.000 2.431 100 L HA 0.718 5.058 4.340 0.000 0.000 0.266 100 L C -1.542 175.361 176.870 0.055 0.000 0.978 100 L CA -0.345 54.530 54.840 0.058 0.000 0.822 100 L CB 1.906 44.023 42.059 0.097 0.000 1.310 100 L HN 0.604 nan 8.230 nan 0.000 0.409 101 I N 4.396 124.940 120.570 -0.043 0.000 2.466 101 I HA 0.701 4.871 4.170 0.000 0.000 0.289 101 I C -0.501 175.468 176.117 -0.248 0.000 1.026 101 I CA -0.308 60.906 61.300 -0.144 0.000 1.078 101 I CB 2.052 39.862 38.000 -0.317 0.000 1.249 101 I HN 0.662 nan 8.210 nan 0.000 0.429 102 A N 7.921 130.526 122.820 -0.358 0.000 2.374 102 A HA 0.726 5.046 4.320 0.000 0.000 0.305 102 A C -2.207 175.145 177.584 -0.385 0.000 1.053 102 A CA -1.306 50.380 52.037 -0.585 0.000 0.726 102 A CB 1.234 19.421 19.000 -1.354 0.000 1.229 102 A HN 0.517 nan 8.150 nan 0.000 0.431 103 P HA -0.026 nan 4.420 nan 0.000 0.225 103 P C -0.140 177.119 177.300 -0.069 0.000 1.156 103 P CA 0.895 63.938 63.100 -0.095 0.000 0.787 103 P CB 0.297 31.965 31.700 -0.054 0.000 0.802 104 N N -0.653 117.961 118.700 -0.145 0.000 2.571 104 N HA 0.151 4.891 4.740 0.000 0.000 0.286 104 N C -0.846 174.620 175.510 -0.073 0.000 1.138 104 N CA -0.478 52.562 53.050 -0.017 0.000 0.859 104 N CB 0.530 39.037 38.487 0.033 0.000 1.414 104 N HN -0.269 nan 8.380 nan 0.000 0.529 105 F N 1.023 121.085 119.950 0.187 0.000 2.731 105 F HA 0.350 4.877 4.527 0.000 0.000 0.304 105 F C 1.381 177.348 175.800 0.278 0.000 1.133 105 F CA -0.123 58.011 58.000 0.224 0.000 1.380 105 F CB 0.279 39.450 39.000 0.286 0.000 1.079 105 F HN 0.421 nan 8.300 nan 0.000 0.550 106 A N 0.426 123.507 122.820 0.434 0.000 2.279 106 A HA 0.370 4.690 4.320 0.000 0.000 0.306 106 A C 1.345 178.975 177.584 0.076 0.000 1.300 106 A CA -0.340 51.860 52.037 0.271 0.000 0.925 106 A CB -0.197 18.950 19.000 0.244 0.000 1.152 106 A HN 0.417 nan 8.150 nan 0.000 0.544 107 I N 2.834 123.442 120.570 0.063 0.000 2.163 107 I HA -0.262 3.908 4.170 0.000 0.000 0.243 107 I C 2.616 178.660 176.117 -0.122 0.000 1.085 107 I CA 1.964 63.258 61.300 -0.010 0.000 1.347 107 I CB -0.249 37.766 38.000 0.025 0.000 1.044 107 I HN 0.728 nan 8.210 nan 0.000 0.408 108 G N 0.132 108.837 108.800 -0.158 0.000 2.432 108 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 108 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 108 G C 1.821 176.337 174.900 -0.641 0.000 1.135 108 G CA 0.789 45.711 45.100 -0.296 0.000 0.767 108 G HN 0.508 nan 8.290 nan 0.000 0.550 109 A N 0.081 122.436 122.820 -0.775 0.000 1.930 109 A HA 0.154 4.474 4.320 0.000 0.000 0.217 109 A C 2.561 179.996 177.584 -0.248 0.000 1.175 109 A CA 1.623 53.337 52.037 -0.538 0.000 0.627 109 A CB -0.445 18.419 19.000 -0.227 0.000 0.815 109 A HN 0.230 nan 8.150 nan 0.000 0.443 110 V N 0.049 119.843 119.914 -0.200 0.000 2.453 110 V HA -0.205 3.915 4.120 0.000 0.000 0.247 110 V C 2.532 178.485 176.094 -0.235 0.000 1.048 110 V CA 1.748 63.951 62.300 -0.161 0.000 1.049 110 V CB -0.726 31.018 31.823 -0.131 0.000 0.672 110 V HN 0.544 nan 8.190 nan 0.000 0.457 111 L N -0.140 120.878 121.223 -0.342 0.000 2.027 111 L HA -0.142 4.198 4.340 0.000 0.000 0.206 111 L C 2.673 179.048 176.870 -0.826 0.000 1.074 111 L CA 1.693 56.135 54.840 -0.662 0.000 0.745 111 L CB -0.736 40.965 42.059 -0.596 0.000 0.898 111 L HN 0.299 nan 8.230 nan 0.000 0.433 112 S N -0.408 115.045 115.700 -0.412 0.000 2.365 112 S HA -0.245 4.225 4.470 0.000 0.000 0.225 112 S C 2.017 176.583 174.600 -0.057 0.000 1.039 112 S CA 1.481 59.592 58.200 -0.148 0.000 1.033 112 S CB -0.303 62.878 63.200 -0.032 0.000 0.887 112 S HN 0.268 nan 8.310 nan 0.000 0.447 113 M N 0.707 120.264 119.600 -0.071 0.000 2.117 113 M HA -0.119 4.361 4.480 0.000 0.000 0.262 113 M C 2.132 178.458 176.300 0.043 0.000 1.065 113 M CA 1.784 57.089 55.300 0.009 0.000 1.114 113 M CB -1.195 31.404 32.600 -0.003 0.000 1.361 113 M HN 0.470 nan 8.290 nan 0.000 0.408 114 H N -0.306 118.697 119.070 -0.112 0.000 2.326 114 H HA -0.080 4.476 4.556 0.000 0.000 0.301 114 H C 1.827 177.245 175.328 0.150 0.000 1.081 114 H CA 2.070 58.097 56.048 -0.035 0.000 1.334 114 H CB -0.381 29.312 29.762 -0.115 0.000 1.385 114 H HN 0.348 nan 8.280 nan 0.000 0.504 115 F N 0.081 120.051 119.950 0.033 0.000 2.134 115 F HA -0.167 4.360 4.527 0.000 0.000 0.299 115 F C 2.871 178.673 175.800 0.003 0.000 1.097 115 F CA 0.160 58.158 58.000 -0.002 0.000 1.264 115 F CB -0.400 38.647 39.000 0.079 0.000 1.001 115 F HN 0.361 nan 8.300 nan 0.000 0.479 116 A N 0.392 123.390 122.820 0.296 0.000 1.908 116 A HA -0.278 4.042 4.320 0.000 0.000 0.218 116 A C 2.122 179.827 177.584 0.201 0.000 1.181 116 A CA 2.082 54.334 52.037 0.359 0.000 0.627 116 A CB -0.779 18.426 19.000 0.341 0.000 0.818 116 A HN 0.343 nan 8.150 nan 0.000 0.445 117 K N -0.604 119.850 120.400 0.090 0.000 2.097 117 K HA -0.171 4.149 4.320 0.000 0.000 0.206 117 K C 2.249 178.827 176.600 -0.037 0.000 1.049 117 K CA 1.594 57.893 56.287 0.019 0.000 0.933 117 K CB -0.162 32.325 32.500 -0.021 0.000 0.717 117 K HN 0.668 nan 8.250 nan 0.000 0.442 118 Q N -0.703 119.049 119.800 -0.079 0.000 2.172 118 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 118 Q C 2.009 178.043 176.000 0.057 0.000 0.964 118 Q CA 1.157 56.940 55.803 -0.034 0.000 0.855 118 Q CB 0.070 28.773 28.738 -0.059 0.000 0.918 118 Q HN 0.349 nan 8.270 nan 0.000 0.444 119 A N 1.164 123.953 122.820 -0.052 0.000 1.970 119 A HA 0.100 4.420 4.320 0.000 0.000 0.216 119 A C 2.340 179.774 177.584 -0.250 0.000 1.170 119 A CA 1.018 52.962 52.037 -0.156 0.000 0.645 119 A CB -0.515 18.121 19.000 -0.607 0.000 0.816 119 A HN 0.337 nan 8.150 nan 0.000 0.447 120 A N 0.134 122.792 122.820 -0.271 0.000 1.927 120 A HA -0.273 4.047 4.320 0.000 0.000 0.220 120 A C 2.220 179.807 177.584 0.005 0.000 1.185 120 A CA 1.906 53.942 52.037 -0.000 0.000 0.639 120 A CB -0.571 18.512 19.000 0.138 0.000 0.820 120 A HN 0.502 nan 8.150 nan 0.000 0.451 121 R N -2.106 118.288 120.500 -0.177 0.000 2.193 121 R HA -0.064 4.276 4.340 0.000 0.000 0.229 121 R C 0.545 176.534 176.300 -0.520 0.000 1.110 121 R CA 1.270 57.108 56.100 -0.435 0.000 0.988 121 R CB -0.194 29.617 30.300 -0.815 0.000 0.871 121 R HN 0.632 nan 8.270 nan 0.000 0.458 122 F N -1.678 118.214 119.950 -0.096 0.000 2.661 122 F HA 0.269 4.796 4.527 -0.000 0.000 0.306 122 F C -0.296 175.195 175.800 -0.515 0.000 1.094 122 F CA -0.409 57.402 58.000 -0.316 0.000 1.254 122 F CB 0.633 39.353 39.000 -0.465 0.000 1.040 122 F HN -0.204 nan 8.300 nan 0.000 0.562 123 F N -0.334 119.672 119.950 0.093 0.000 2.576 123 F HA 0.317 4.844 4.527 0.000 0.000 0.313 123 F C 0.797 176.668 175.800 0.118 0.000 1.078 123 F CA -1.142 56.935 58.000 0.129 0.000 0.921 123 F CB 1.168 40.295 39.000 0.212 0.000 1.232 123 F HN -0.292 nan 8.300 nan 0.000 0.459 124 D N 0.324 120.895 120.400 0.286 0.000 2.144 124 D HA -0.038 4.602 4.640 0.000 0.000 0.200 124 D C 0.169 176.582 176.300 0.188 0.000 0.978 124 D CA 1.362 55.471 54.000 0.182 0.000 0.833 124 D CB 0.147 41.025 40.800 0.131 0.000 0.961 124 D HN 0.242 nan 8.370 nan 0.000 0.470 125 S N -0.751 115.088 115.700 0.232 0.000 2.503 125 S HA 0.779 5.249 4.470 0.000 0.000 0.301 125 S C -0.578 174.118 174.600 0.160 0.000 1.087 125 S CA -0.837 57.456 58.200 0.156 0.000 1.042 125 S CB 2.559 65.820 63.200 0.101 0.000 1.043 125 S HN 0.193 nan 8.310 nan 0.000 0.489 126 A N 2.459 125.312 122.820 0.056 0.000 2.398 126 A HA 0.776 5.096 4.320 0.000 0.000 0.301 126 A C -0.858 176.640 177.584 -0.143 0.000 1.041 126 A CA -0.707 51.248 52.037 -0.137 0.000 0.711 126 A CB 1.166 20.149 19.000 -0.028 0.000 1.240 126 A HN 0.752 nan 8.150 nan 0.000 0.420 127 E N 0.644 120.711 120.200 -0.221 0.000 2.408 127 E HA 0.584 4.934 4.350 0.000 0.000 0.275 127 E C -1.424 175.097 176.600 -0.131 0.000 0.935 127 E CA -0.950 55.386 56.400 -0.108 0.000 0.775 127 E CB 2.608 32.318 29.700 0.017 0.000 1.277 127 E HN 0.390 nan 8.360 nan 0.000 0.455 128 V N 2.405 122.289 119.914 -0.050 0.000 2.495 128 V HA 0.496 4.616 4.120 0.000 0.000 0.298 128 V C -0.249 175.891 176.094 0.077 0.000 1.031 128 V CA -0.642 61.645 62.300 -0.022 0.000 0.871 128 V CB 1.291 33.099 31.823 -0.025 0.000 0.988 128 V HN 0.517 nan 8.190 nan 0.000 0.432 129 I N 4.341 124.953 120.570 0.072 0.000 2.436 129 I HA 0.576 4.746 4.170 0.000 0.000 0.289 129 I C -0.519 175.652 176.117 0.091 0.000 1.010 129 I CA -0.565 60.797 61.300 0.104 0.000 1.098 129 I CB 2.128 40.161 38.000 0.056 0.000 1.266 129 I HN 0.832 nan 8.210 nan 0.000 0.434 130 E N 6.889 127.160 120.200 0.120 0.000 2.256 130 E HA 0.796 5.146 4.350 0.000 0.000 0.267 130 E C -1.653 175.062 176.600 0.192 0.000 0.892 130 E CA -0.783 55.717 56.400 0.168 0.000 0.775 130 E CB 2.185 32.020 29.700 0.224 0.000 1.207 130 E HN 0.375 nan 8.360 nan 0.000 0.420 131 L N 2.365 123.696 121.223 0.180 0.000 2.439 131 L HA 0.578 4.918 4.340 0.000 0.000 0.270 131 L C -0.984 175.936 176.870 0.082 0.000 0.972 131 L CA -0.535 54.390 54.840 0.142 0.000 0.836 131 L CB 1.632 43.719 42.059 0.046 0.000 1.255 131 L HN 0.634 nan 8.230 nan 0.000 0.404 132 H N -1.201 117.901 119.070 0.053 0.000 2.946 132 H HA 0.545 5.101 4.556 -0.000 0.000 0.365 132 H C -0.648 174.652 175.328 -0.048 0.000 1.197 132 H CA -0.929 55.109 56.048 -0.016 0.000 1.131 132 H CB 1.252 30.897 29.762 -0.195 0.000 1.849 132 H HN 0.736 nan 8.280 nan 0.000 0.555 133 H N -0.162 119.015 119.070 0.178 0.000 2.895 133 H HA 0.067 4.623 4.556 0.000 0.000 0.371 133 H C -2.053 173.288 175.328 0.022 0.000 1.219 133 H CA -1.450 54.657 56.048 0.098 0.000 1.431 133 H CB 0.120 29.972 29.762 0.151 0.000 1.414 133 H HN 0.375 nan 8.280 nan 0.000 0.617 134 P HA 0.052 nan 4.420 nan 0.000 0.257 134 P C -0.334 176.803 177.300 -0.271 0.000 1.325 134 P CA 0.617 63.592 63.100 -0.208 0.000 0.850 134 P CB -0.089 31.472 31.700 -0.232 0.000 1.324 135 H N -1.642 117.599 119.070 0.284 0.000 2.586 135 H HA 0.227 4.783 4.556 0.000 0.000 0.273 135 H C 0.767 176.206 175.328 0.185 0.000 0.997 135 H CA -0.234 55.968 56.048 0.256 0.000 1.177 135 H CB 0.257 30.189 29.762 0.283 0.000 1.471 135 H HN 0.016 nan 8.280 nan 0.000 0.538 136 K N 1.209 121.621 120.400 0.021 0.000 2.339 136 K HA 0.299 4.619 4.320 0.000 0.000 0.286 136 K C 0.850 177.435 176.600 -0.025 0.000 1.050 136 K CA -0.014 56.237 56.287 -0.060 0.000 0.956 136 K CB 0.875 33.182 32.500 -0.321 0.000 0.990 136 K HN 0.244 nan 8.250 nan 0.000 0.475 137 A N 4.119 126.946 122.820 0.011 0.000 1.930 137 A HA -0.050 4.270 4.320 0.000 0.000 0.215 137 A C 0.081 177.652 177.584 -0.021 0.000 1.176 137 A CA 1.025 53.068 52.037 0.009 0.000 0.632 137 A CB -0.148 18.870 19.000 0.029 0.000 0.819 137 A HN 0.873 nan 8.150 nan 0.000 0.445 138 D N -0.257 120.116 120.400 -0.045 0.000 2.193 138 D HA 0.547 5.187 4.640 0.000 0.000 0.244 138 D C -0.624 175.624 176.300 -0.087 0.000 1.064 138 D CA -0.010 53.957 54.000 -0.055 0.000 0.845 138 D CB 1.610 42.383 40.800 -0.045 0.000 1.148 138 D HN 0.178 nan 8.370 nan 0.000 0.464 139 A N 3.345 126.127 122.820 -0.064 0.000 2.353 139 A HA 0.606 4.926 4.320 0.000 0.000 0.299 139 A C -2.351 175.204 177.584 -0.048 0.000 1.089 139 A CA -1.043 50.955 52.037 -0.065 0.000 0.736 139 A CB 1.053 20.023 19.000 -0.050 0.000 1.195 139 A HN 0.545 nan 8.150 nan 0.000 0.447 140 P HA 0.416 nan 4.420 nan 0.000 0.277 140 P C 0.410 177.659 177.300 -0.085 0.000 1.271 140 P CA -0.265 62.799 63.100 -0.060 0.000 0.795 140 P CB 0.542 32.220 31.700 -0.037 0.000 1.101 141 S N -1.351 114.274 115.700 -0.125 0.000 2.587 141 S HA 0.183 4.653 4.470 0.000 0.000 0.260 141 S C 1.613 176.190 174.600 -0.038 0.000 1.353 141 S CA 0.016 58.130 58.200 -0.142 0.000 0.995 141 S CB -0.047 63.027 63.200 -0.210 0.000 0.912 141 S HN 0.661 nan 8.310 nan 0.000 0.568 142 G N 0.424 109.217 108.800 -0.011 0.000 2.418 142 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 142 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 142 G C 1.259 176.183 174.900 0.040 0.000 1.158 142 G CA 1.081 46.193 45.100 0.019 0.000 0.771 142 G HN 0.749 nan 8.290 nan 0.000 0.545 143 T N 1.522 116.116 114.554 0.067 0.000 2.788 143 T HA 0.044 4.394 4.350 0.000 0.000 0.268 143 T C 2.773 177.518 174.700 0.074 0.000 1.044 143 T CA 1.449 63.603 62.100 0.089 0.000 1.139 143 T CB -0.252 68.702 68.868 0.143 0.000 0.867 143 T HN 0.367 nan 8.240 nan 0.000 0.454 144 A N 1.298 124.158 122.820 0.066 0.000 1.897 144 A HA 0.338 4.658 4.320 0.000 0.000 0.215 144 A C 2.644 180.242 177.584 0.022 0.000 1.181 144 A CA 1.489 53.556 52.037 0.050 0.000 0.620 144 A CB -1.034 17.997 19.000 0.052 0.000 0.821 144 A HN 0.476 nan 8.150 nan 0.000 0.443 145 A N 0.253 123.080 122.820 0.012 0.000 1.902 145 A HA -0.188 4.132 4.320 0.000 0.000 0.217 145 A C 2.236 179.827 177.584 0.012 0.000 1.181 145 A CA 1.959 53.998 52.037 0.003 0.000 0.623 145 A CB -0.491 18.508 19.000 -0.002 0.000 0.818 145 A HN 0.606 nan 8.150 nan 0.000 0.443 146 R N -0.825 119.688 120.500 0.022 0.000 2.066 146 R HA -0.098 4.242 4.340 0.000 0.000 0.232 146 R C 2.104 178.422 176.300 0.029 0.000 1.131 146 R CA 2.135 58.250 56.100 0.026 0.000 0.955 146 R CB -0.878 29.440 30.300 0.031 0.000 0.851 146 R HN 0.403 nan 8.270 nan 0.000 0.432 147 T N 0.924 115.499 114.554 0.036 0.000 2.635 147 T HA -0.181 4.169 4.350 0.000 0.000 0.267 147 T C 1.914 176.635 174.700 0.034 0.000 1.040 147 T CA 1.639 63.764 62.100 0.041 0.000 1.156 147 T CB -0.534 68.362 68.868 0.047 0.000 0.863 147 T HN 0.507 nan 8.240 nan 0.000 0.430 148 A N 1.797 124.628 122.820 0.017 0.000 1.892 148 A HA -0.196 4.124 4.320 0.000 0.000 0.218 148 A C 2.279 179.873 177.584 0.015 0.000 1.188 148 A CA 1.802 53.843 52.037 0.006 0.000 0.631 148 A CB -0.525 18.468 19.000 -0.013 0.000 0.822 148 A HN 0.454 nan 8.150 nan 0.000 0.447 149 K N -0.682 119.727 120.400 0.015 0.000 2.097 149 K HA -0.051 4.269 4.320 0.000 0.000 0.206 149 K C 1.864 178.478 176.600 0.023 0.000 1.049 149 K CA 1.340 57.637 56.287 0.016 0.000 0.933 149 K CB -0.342 32.165 32.500 0.013 0.000 0.717 149 K HN 0.517 nan 8.250 nan 0.000 0.442 150 L N 0.443 121.685 121.223 0.031 0.000 2.095 150 L HA -0.103 4.237 4.340 0.000 0.000 0.204 150 L C 2.293 179.195 176.870 0.052 0.000 1.080 150 L CA 0.801 55.663 54.840 0.037 0.000 0.759 150 L CB -0.288 41.794 42.059 0.038 0.000 0.914 150 L HN 0.115 nan 8.230 nan 0.000 0.439 151 I N 0.098 120.712 120.570 0.073 0.000 2.226 151 I HA -0.274 3.896 4.170 0.000 0.000 0.245 151 I C 2.799 178.967 176.117 0.084 0.000 1.100 151 I CA 1.156 62.524 61.300 0.114 0.000 1.374 151 I CB -0.404 37.680 38.000 0.141 0.000 1.057 151 I HN 0.197 nan 8.210 nan 0.000 0.413 152 A N 0.364 123.216 122.820 0.054 0.000 1.933 152 A HA -0.270 4.050 4.320 0.000 0.000 0.218 152 A C 2.201 179.801 177.584 0.027 0.000 1.175 152 A CA 2.093 54.152 52.037 0.037 0.000 0.628 152 A CB -0.521 18.492 19.000 0.022 0.000 0.814 152 A HN 0.426 nan 8.150 nan 0.000 0.444 153 E N 0.229 120.443 120.200 0.023 0.000 2.106 153 E HA -0.010 4.340 4.350 0.000 0.000 0.192 153 E C 1.908 178.512 176.600 0.008 0.000 0.984 153 E CA 1.382 57.790 56.400 0.013 0.000 0.806 153 E CB -0.438 29.268 29.700 0.011 0.000 0.750 153 E HN 0.461 nan 8.360 nan 0.000 0.458 154 A N 0.287 123.117 122.820 0.016 0.000 2.125 154 A HA -0.087 4.233 4.320 0.000 0.000 0.219 154 A C 1.866 179.442 177.584 -0.013 0.000 1.156 154 A CA 1.246 53.283 52.037 0.000 0.000 0.671 154 A CB -0.280 18.729 19.000 0.015 0.000 0.794 154 A HN 0.166 nan 8.150 nan 0.000 0.459 155 R N -0.548 119.959 120.500 0.011 0.000 2.432 155 R HA 0.068 4.408 4.340 0.000 0.000 0.260 155 R C 1.471 177.770 176.300 -0.001 0.000 0.935 155 R CA 0.520 56.626 56.100 0.010 0.000 1.080 155 R CB 0.139 30.469 30.300 0.049 0.000 1.155 155 R HN 0.709 nan 8.270 nan 0.000 0.531 156 K N -0.285 120.112 120.400 -0.006 0.000 2.442 156 K HA -0.023 4.297 4.320 0.000 0.000 0.198 156 K C 1.278 177.870 176.600 -0.013 0.000 1.044 156 K CA 1.470 57.753 56.287 -0.006 0.000 0.948 156 K CB 0.157 32.653 32.500 -0.006 0.000 0.762 156 K HN 0.084 nan 8.250 nan 0.000 0.472 157 G N 1.307 110.093 108.800 -0.024 0.000 3.337 157 G HA2 0.240 4.200 3.960 0.000 0.000 0.246 157 G HA3 0.240 4.200 3.960 0.000 0.000 0.246 157 G C 0.038 174.921 174.900 -0.029 0.000 1.131 157 G CA -0.447 44.636 45.100 -0.029 0.000 0.773 157 G HN 0.059 nan 8.290 nan 0.000 0.544 158 L N 0.095 121.306 121.223 -0.020 0.000 2.303 158 L HA 0.487 4.827 4.340 0.000 0.000 0.266 158 L C -2.165 174.707 176.870 0.004 0.000 1.011 158 L CA -2.239 52.594 54.840 -0.011 0.000 0.818 158 L CB 1.789 43.843 42.059 -0.008 0.000 1.326 158 L HN -0.158 nan 8.230 nan 0.000 0.435 159 P HA 0.212 nan 4.420 nan 0.000 0.272 159 P C -2.499 174.815 177.300 0.023 0.000 1.240 159 P CA -0.851 62.258 63.100 0.014 0.000 0.791 159 P CB -0.493 31.216 31.700 0.016 0.000 0.978 160 P HA 0.063 nan 4.420 nan 0.000 0.271 160 P C -0.498 176.823 177.300 0.036 0.000 1.244 160 P CA -0.137 62.979 63.100 0.026 0.000 0.793 160 P CB 0.220 31.931 31.700 0.019 0.000 0.984 161 N N 1.308 120.032 118.700 0.040 0.000 2.412 161 N HA 0.075 4.815 4.740 0.000 0.000 0.258 161 N C -1.929 173.605 175.510 0.040 0.000 1.236 161 N CA -0.559 52.519 53.050 0.048 0.000 0.882 161 N CB -1.083 37.429 38.487 0.041 0.000 1.066 161 N HN 0.350 nan 8.380 nan 0.000 0.465 162 P HA 0.173 nan 4.420 nan 0.000 0.271 162 P C -0.781 176.538 177.300 0.033 0.000 1.216 162 P CA 0.156 63.278 63.100 0.037 0.000 0.776 162 P CB 0.705 32.430 31.700 0.041 0.000 0.881 163 D N 1.069 121.485 120.400 0.027 0.000 2.301 163 D HA 0.275 4.915 4.640 0.000 0.000 0.203 163 D C -0.013 176.298 176.300 0.020 0.000 1.300 163 D CA -0.460 53.555 54.000 0.024 0.000 0.899 163 D CB 0.623 41.438 40.800 0.024 0.000 1.597 163 D HN 0.216 nan 8.370 nan 0.000 0.538 164 A N 2.452 125.283 122.820 0.019 0.000 2.278 164 A HA 0.190 4.510 4.320 0.000 0.000 0.212 164 A C 0.920 178.512 177.584 0.014 0.000 1.213 164 A CA 0.174 52.220 52.037 0.015 0.000 0.840 164 A CB -0.267 18.741 19.000 0.014 0.000 0.866 164 A HN 0.438 nan 8.150 nan 0.000 0.489 165 T N 1.775 116.338 114.554 0.015 0.000 2.765 165 T HA 0.122 4.472 4.350 0.000 0.000 0.275 165 T C 1.337 176.044 174.700 0.011 0.000 1.007 165 T CA 1.127 63.235 62.100 0.014 0.000 1.175 165 T CB 0.269 69.147 68.868 0.017 0.000 0.993 165 T HN 0.628 nan 8.240 nan 0.000 0.510 166 S N 1.144 116.850 115.700 0.010 0.000 2.632 166 S HA 0.295 4.765 4.470 0.000 0.000 0.237 166 S C 0.573 175.177 174.600 0.007 0.000 1.037 166 S CA -0.412 57.793 58.200 0.008 0.000 1.009 166 S CB 0.740 63.944 63.200 0.007 0.000 0.974 166 S HN 0.655 nan 8.310 nan 0.000 0.544 167 T N 1.982 116.541 114.554 0.008 0.000 3.109 167 T HA 0.635 4.985 4.350 0.000 0.000 0.311 167 T C -1.400 173.305 174.700 0.008 0.000 1.011 167 T CA -0.023 62.081 62.100 0.007 0.000 1.026 167 T CB 1.300 70.171 68.868 0.005 0.000 1.047 167 T HN 0.528 nan 8.240 nan 0.000 0.448 168 S N 4.369 120.074 115.700 0.008 0.000 2.579 168 S HA 0.736 5.206 4.470 0.000 0.000 0.272 168 S C -0.992 173.614 174.600 0.009 0.000 1.141 168 S CA -1.076 57.130 58.200 0.010 0.000 0.843 168 S CB 1.051 64.260 63.200 0.014 0.000 1.122 168 S HN 0.714 nan 8.310 nan 0.000 0.468 169 L N 1.570 122.799 121.223 0.010 0.000 2.371 169 L HA 0.440 4.780 4.340 0.000 0.000 0.272 169 L C -2.228 174.649 176.870 0.011 0.000 1.124 169 L CA -2.056 52.790 54.840 0.009 0.000 0.816 169 L CB 0.191 42.255 42.059 0.008 0.000 1.129 169 L HN 0.480 nan 8.230 nan 0.000 0.448 170 P HA 0.026 nan 4.420 nan 0.000 0.262 170 P C 0.740 178.047 177.300 0.012 0.000 1.182 170 P CA 0.786 63.891 63.100 0.008 0.000 0.761 170 P CB 0.617 32.320 31.700 0.005 0.000 0.795 171 G N 2.703 111.511 108.800 0.013 0.000 2.225 171 G HA2 -0.340 3.620 3.960 0.000 0.000 0.254 171 G HA3 -0.340 3.620 3.960 0.000 0.000 0.254 171 G C 1.218 176.144 174.900 0.043 0.000 0.988 171 G CA 0.521 45.633 45.100 0.019 0.000 0.625 171 G HN 0.689 nan 8.290 nan 0.000 0.527 172 A N 0.065 122.911 122.820 0.043 0.000 1.940 172 A HA 0.039 4.359 4.320 0.000 0.000 0.219 172 A C 2.169 179.827 177.584 0.123 0.000 1.176 172 A CA 2.048 54.122 52.037 0.062 0.000 0.631 172 A CB -0.289 18.733 19.000 0.037 0.000 0.814 172 A HN 0.347 nan 8.150 nan 0.000 0.446 173 R N -0.515 120.047 120.500 0.104 0.000 2.334 173 R HA 0.258 4.598 4.340 0.000 0.000 0.220 173 R C 0.986 177.306 176.300 0.032 0.000 0.917 173 R CA 0.673 56.853 56.100 0.134 0.000 1.073 173 R CB -1.059 29.274 30.300 0.057 0.000 1.056 173 R HN 0.754 nan 8.270 nan 0.000 0.506 174 G N 0.247 109.034 108.800 -0.023 0.000 2.728 174 G HA2 -0.201 3.759 3.960 0.000 0.000 0.294 174 G HA3 -0.201 3.759 3.960 0.000 0.000 0.294 174 G C -0.686 174.109 174.900 -0.174 0.000 1.342 174 G CA -0.496 44.435 45.100 -0.282 0.000 0.866 174 G HN 0.389 nan 8.290 nan 0.000 0.534 175 A N -0.077 122.633 122.820 -0.185 0.000 2.401 175 A HA 0.547 4.867 4.320 0.000 0.000 0.259 175 A C 0.312 177.825 177.584 -0.118 0.000 1.103 175 A CA 0.728 52.697 52.037 -0.113 0.000 0.789 175 A CB 0.747 19.694 19.000 -0.088 0.000 1.035 175 A HN 1.039 nan 8.150 nan 0.000 0.491 176 D N 2.788 123.143 120.400 -0.075 0.000 2.380 176 D HA 0.317 4.957 4.640 0.000 0.000 0.230 176 D C -0.918 175.356 176.300 -0.045 0.000 1.154 176 D CA 0.005 53.969 54.000 -0.059 0.000 0.859 176 D CB 0.747 41.524 40.800 -0.039 0.000 1.045 176 D HN 0.084 nan 8.370 nan 0.000 0.495 177 V N 4.796 124.683 119.914 -0.046 0.000 2.259 177 V HA 0.153 4.273 4.120 0.000 0.000 0.267 177 V C -0.026 176.057 176.094 -0.019 0.000 1.051 177 V CA -0.739 61.543 62.300 -0.031 0.000 0.830 177 V CB 0.821 32.624 31.823 -0.032 0.000 1.080 177 V HN 0.579 nan 8.190 nan 0.000 0.467 178 D N 4.293 124.686 120.400 -0.012 0.000 2.772 178 D HA -0.190 4.450 4.640 0.000 0.000 0.233 178 D C 1.365 177.663 176.300 -0.003 0.000 1.143 178 D CA 1.733 55.730 54.000 -0.005 0.000 0.700 178 D CB -1.122 39.678 40.800 0.000 0.000 1.076 178 D HN 1.239 nan 8.370 nan 0.000 0.430 179 G N -1.258 107.537 108.800 -0.009 0.000 2.176 179 G HA2 -0.292 3.668 3.960 0.000 0.000 0.253 179 G HA3 -0.292 3.668 3.960 0.000 0.000 0.253 179 G C 0.209 175.104 174.900 -0.009 0.000 0.979 179 G CA 0.263 45.360 45.100 -0.005 0.000 0.641 179 G HN 0.457 nan 8.290 nan 0.000 0.530 180 I N 1.535 122.094 120.570 -0.019 0.000 2.339 180 I HA 0.346 4.516 4.170 0.000 0.000 0.290 180 I C -2.267 173.809 176.117 -0.067 0.000 0.994 180 I CA -3.232 58.049 61.300 -0.031 0.000 1.191 180 I CB 1.239 39.224 38.000 -0.025 0.000 1.343 180 I HN -0.187 nan 8.210 nan 0.000 0.458 181 P HA 0.120 nan 4.420 nan 0.000 0.267 181 P C -0.607 176.542 177.300 -0.251 0.000 1.209 181 P CA 0.056 63.045 63.100 -0.185 0.000 0.763 181 P CB 0.647 32.265 31.700 -0.137 0.000 0.816 182 V N 5.095 124.817 119.914 -0.320 0.000 2.444 182 V HA 0.304 4.424 4.120 0.000 0.000 0.294 182 V C 0.016 175.893 176.094 -0.362 0.000 1.022 182 V CA -0.574 61.584 62.300 -0.238 0.000 0.850 182 V CB 1.110 32.868 31.823 -0.109 0.000 0.992 182 V HN 0.579 nan 8.190 nan 0.000 0.426 183 H N 3.051 122.115 119.070 -0.011 0.000 2.472 183 H HA 0.777 5.333 4.556 -0.000 0.000 0.338 183 H C -0.195 175.135 175.328 0.005 0.000 1.133 183 H CA -0.524 55.520 56.048 -0.007 0.000 1.216 183 H CB 2.387 32.142 29.762 -0.012 0.000 1.497 183 H HN 0.739 nan 8.280 nan 0.000 0.500 184 A N 3.336 126.221 122.820 0.108 0.000 2.340 184 A HA 0.460 4.780 4.320 0.000 0.000 0.297 184 A C -0.515 177.106 177.584 0.062 0.000 1.195 184 A CA -0.590 51.489 52.037 0.071 0.000 0.769 184 A CB 0.672 19.683 19.000 0.019 0.000 1.163 184 A HN 0.404 nan 8.150 nan 0.000 0.472 185 V N 3.585 123.543 119.914 0.073 0.000 2.539 185 V HA 0.561 4.681 4.120 0.000 0.000 0.292 185 V C -0.179 175.941 176.094 0.043 0.000 1.045 185 V CA -0.610 61.717 62.300 0.044 0.000 0.945 185 V CB 1.521 33.361 31.823 0.028 0.000 0.993 185 V HN 0.817 nan 8.190 nan 0.000 0.464 186 R N 4.480 124.987 120.500 0.012 0.000 2.468 186 R HA 0.593 4.933 4.340 0.000 0.000 0.302 186 R C -1.631 174.660 176.300 -0.014 0.000 1.041 186 R CA -0.538 55.558 56.100 -0.008 0.000 0.899 186 R CB 1.599 31.878 30.300 -0.036 0.000 1.167 186 R HN 0.548 nan 8.270 nan 0.000 0.483 187 L N 1.563 122.785 121.223 -0.000 0.000 2.439 187 L HA 0.565 4.905 4.340 0.000 0.000 0.270 187 L C -0.307 176.571 176.870 0.013 0.000 0.972 187 L CA -0.404 54.434 54.840 -0.004 0.000 0.836 187 L CB 1.987 44.040 42.059 -0.010 0.000 1.255 187 L HN 0.753 nan 8.230 nan 0.000 0.404 188 A N 3.107 125.927 122.820 -0.000 0.000 2.561 188 A HA 0.453 4.773 4.320 0.000 0.000 0.234 188 A C 1.388 178.993 177.584 0.034 0.000 1.055 188 A CA 0.921 52.970 52.037 0.020 0.000 0.756 188 A CB -0.338 18.669 19.000 0.010 0.000 0.986 188 A HN 1.867 nan 8.150 nan 0.000 0.505 189 G N 0.539 109.374 108.800 0.058 0.000 2.241 189 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 189 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 189 G C 0.215 175.155 174.900 0.066 0.000 0.998 189 G CA 0.381 45.510 45.100 0.047 0.000 0.621 189 G HN 0.798 nan 8.290 nan 0.000 0.519 190 L N -0.047 121.234 121.223 0.097 0.000 2.431 190 L HA 0.706 5.046 4.340 0.000 0.000 0.260 190 L C 1.582 178.611 176.870 0.266 0.000 1.098 190 L CA -0.799 54.151 54.840 0.184 0.000 0.800 190 L CB 1.487 43.621 42.059 0.125 0.000 1.210 190 L HN 0.006 nan 8.230 nan 0.000 0.465 191 V N -0.669 119.448 119.914 0.338 0.000 4.233 191 V HA 0.489 4.609 4.120 0.000 0.000 0.183 191 V C -0.156 175.884 176.094 -0.091 0.000 1.097 191 V CA 0.213 62.577 62.300 0.106 0.000 1.385 191 V CB 0.647 32.444 31.823 -0.043 0.000 1.805 191 V HN 0.727 nan 8.190 nan 0.000 0.496 192 A N 0.482 122.896 122.820 -0.677 0.000 2.442 192 A HA 0.766 5.086 4.320 0.000 0.000 0.284 192 A C -1.143 175.782 177.584 -1.100 0.000 1.058 192 A CA -0.331 51.188 52.037 -0.865 0.000 0.738 192 A CB 0.648 19.416 19.000 -0.386 0.000 1.242 192 A HN 0.646 nan 8.150 nan 0.000 0.421 193 H N 1.127 119.901 119.070 -0.494 0.000 2.894 193 H HA 0.572 5.128 4.556 0.000 0.000 0.367 193 H C -1.138 174.115 175.328 -0.125 0.000 1.144 193 H CA -0.432 55.468 56.048 -0.247 0.000 1.180 193 H CB 2.206 31.864 29.762 -0.174 0.000 1.758 193 H HN 0.780 nan 8.280 nan 0.000 0.541 194 Q N 2.016 121.859 119.800 0.071 0.000 2.289 194 Q HA 0.297 4.637 4.340 0.000 0.000 0.270 194 Q C -1.492 174.566 176.000 0.096 0.000 1.038 194 Q CA -0.595 55.270 55.803 0.104 0.000 0.812 194 Q CB 2.426 31.245 28.738 0.135 0.000 1.300 194 Q HN 0.662 nan 8.270 nan 0.000 0.427 195 E N 2.280 122.520 120.200 0.066 0.000 2.183 195 E HA 0.454 4.804 4.350 0.000 0.000 0.271 195 E C -1.135 175.465 176.600 0.001 0.000 0.919 195 E CA -0.849 55.574 56.400 0.038 0.000 0.781 195 E CB 2.467 32.175 29.700 0.013 0.000 1.140 195 E HN 0.341 nan 8.360 nan 0.000 0.402 196 V N 4.140 124.041 119.914 -0.022 0.000 2.384 196 V HA 0.277 4.397 4.120 0.000 0.000 0.287 196 V C -0.623 175.311 176.094 -0.267 0.000 1.020 196 V CA -0.749 61.461 62.300 -0.151 0.000 0.850 196 V CB 0.963 32.733 31.823 -0.089 0.000 0.987 196 V HN 0.483 nan 8.190 nan 0.000 0.436 197 L N 6.073 127.052 121.223 -0.407 0.000 2.305 197 L HA 0.605 4.945 4.340 0.000 0.000 0.284 197 L C -0.603 175.894 176.870 -0.622 0.000 1.013 197 L CA 0.297 54.922 54.840 -0.358 0.000 0.819 197 L CB 1.043 42.987 42.059 -0.192 0.000 1.227 197 L HN 0.418 nan 8.230 nan 0.000 0.417 198 F N 1.116 120.902 119.950 -0.272 0.000 2.508 198 F HA 0.842 5.369 4.527 -0.000 0.000 0.325 198 F C 0.760 176.310 175.800 -0.418 0.000 1.090 198 F CA -0.655 57.063 58.000 -0.471 0.000 0.945 198 F CB 2.366 40.714 39.000 -1.087 0.000 1.156 198 F HN 0.456 nan 8.300 nan 0.000 0.463 199 G N 0.555 109.395 108.800 0.067 0.000 2.733 199 G HA2 0.559 4.519 3.960 0.000 0.000 0.297 199 G HA3 0.559 4.519 3.960 0.000 0.000 0.297 199 G C -1.727 173.410 174.900 0.396 0.000 1.422 199 G CA -0.630 44.594 45.100 0.207 0.000 0.942 199 G HN 0.687 nan 8.290 nan 0.000 0.510 200 T N -0.498 114.285 114.554 0.382 0.000 2.762 200 T HA 0.443 4.793 4.350 0.000 0.000 0.301 200 T C -1.097 173.699 174.700 0.160 0.000 1.299 200 T CA -0.564 61.694 62.100 0.264 0.000 1.005 200 T CB 1.726 70.735 68.868 0.236 0.000 1.377 200 T HN 0.490 nan 8.240 nan 0.000 0.504 201 E N 0.221 120.481 120.200 0.099 0.000 2.493 201 E HA 0.314 4.664 4.350 0.000 0.000 0.255 201 E C 1.109 177.748 176.600 0.065 0.000 0.999 201 E CA 1.472 57.912 56.400 0.068 0.000 0.934 201 E CB 0.002 29.728 29.700 0.044 0.000 0.940 201 E HN 1.020 nan 8.360 nan 0.000 0.473 202 G N 3.714 112.551 108.800 0.062 0.000 2.179 202 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 202 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 202 G C -0.109 174.833 174.900 0.070 0.000 0.977 202 G CA 0.720 45.852 45.100 0.053 0.000 0.641 202 G HN 0.637 nan 8.290 nan 0.000 0.533 203 E N -1.294 118.973 120.200 0.111 0.000 2.388 203 E HA 0.644 4.994 4.350 0.000 0.000 0.280 203 E C -0.567 176.155 176.600 0.204 0.000 1.019 203 E CA -0.473 56.013 56.400 0.143 0.000 0.806 203 E CB 1.136 30.925 29.700 0.149 0.000 1.246 203 E HN 0.685 nan 8.360 nan 0.000 0.443 204 T N -0.274 114.370 114.554 0.150 0.000 2.906 204 T HA 0.712 5.062 4.350 0.000 0.000 0.295 204 T C -1.175 173.551 174.700 0.044 0.000 1.075 204 T CA -0.957 61.197 62.100 0.091 0.000 1.005 204 T CB 1.625 70.513 68.868 0.034 0.000 1.136 204 T HN 0.488 nan 8.240 nan 0.000 0.498 205 L N 1.111 122.276 121.223 -0.097 0.000 2.438 205 L HA 0.751 5.091 4.340 0.000 0.000 0.270 205 L C -1.009 175.855 176.870 -0.010 0.000 0.972 205 L CA -0.045 54.757 54.840 -0.064 0.000 0.831 205 L CB 2.147 44.118 42.059 -0.146 0.000 1.273 205 L HN 1.010 nan 8.230 nan 0.000 0.405 206 T N 6.067 120.640 114.554 0.032 0.000 2.861 206 T HA 0.689 5.039 4.350 0.000 0.000 0.287 206 T C -0.588 174.164 174.700 0.086 0.000 1.003 206 T CA -0.153 61.970 62.100 0.037 0.000 0.977 206 T CB 1.318 70.190 68.868 0.007 0.000 0.996 206 T HN 0.431 nan 8.240 nan 0.000 0.448 207 I N 2.658 123.295 120.570 0.112 0.000 2.418 207 I HA 0.523 4.693 4.170 0.000 0.000 0.287 207 I C 0.015 176.209 176.117 0.128 0.000 1.008 207 I CA -0.693 60.703 61.300 0.160 0.000 1.104 207 I CB 1.683 39.832 38.000 0.249 0.000 1.264 207 I HN 0.305 nan 8.210 nan 0.000 0.438 208 R N 5.447 126.026 120.500 0.132 0.000 2.480 208 R HA 0.410 4.750 4.340 0.000 0.000 0.306 208 R C -1.167 175.239 176.300 0.176 0.000 0.958 208 R CA -0.564 55.610 56.100 0.123 0.000 0.861 208 R CB 1.111 31.459 30.300 0.079 0.000 1.171 208 R HN 0.675 nan 8.270 nan 0.000 0.445 209 H N 4.010 123.115 119.070 0.058 0.000 2.481 209 H HA 0.272 4.828 4.556 -0.000 0.000 0.333 209 H C -1.323 174.021 175.328 0.026 0.000 1.066 209 H CA -0.707 55.364 56.048 0.038 0.000 1.209 209 H CB 1.404 31.180 29.762 0.023 0.000 1.445 209 H HN 0.633 nan 8.280 nan 0.000 0.488 210 D N 4.019 124.202 120.400 -0.361 0.000 2.408 210 D HA 0.164 4.804 4.640 0.000 0.000 0.243 210 D C -0.709 175.255 176.300 -0.560 0.000 1.075 210 D CA -0.469 53.329 54.000 -0.338 0.000 0.832 210 D CB 2.131 42.923 40.800 -0.014 0.000 1.162 210 D HN 0.408 nan 8.370 nan 0.000 0.515 211 S N 2.013 117.331 115.700 -0.637 0.000 2.437 211 S HA 0.324 4.794 4.470 0.000 0.000 0.305 211 S C 1.321 175.711 174.600 -0.349 0.000 1.109 211 S CA -0.669 57.262 58.200 -0.449 0.000 1.099 211 S CB 1.577 64.531 63.200 -0.409 0.000 1.004 211 S HN 0.364 nan 8.310 nan 0.000 0.475 212 L N 1.802 122.895 121.223 -0.217 0.000 2.640 212 L HA 0.286 4.626 4.340 0.000 0.000 0.230 212 L C -0.272 176.527 176.870 -0.119 0.000 1.123 212 L CA 0.089 54.846 54.840 -0.138 0.000 0.900 212 L CB -0.344 41.673 42.059 -0.070 0.000 1.146 212 L HN 0.717 nan 8.230 nan 0.000 0.484 213 D N -3.567 116.741 120.400 -0.153 0.000 2.804 213 D HA 0.072 4.712 4.640 0.000 0.000 0.309 213 D C 0.020 176.205 176.300 -0.191 0.000 1.311 213 D CA -0.826 53.096 54.000 -0.130 0.000 0.765 213 D CB 0.545 41.291 40.800 -0.089 0.000 1.293 213 D HN -0.305 nan 8.370 nan 0.000 0.434 214 R N -0.658 119.764 120.500 -0.131 0.000 2.343 214 R HA 0.125 4.465 4.340 0.000 0.000 0.202 214 R C 0.971 177.183 176.300 -0.147 0.000 1.023 214 R CA 1.189 57.212 56.100 -0.127 0.000 1.084 214 R CB -0.399 29.934 30.300 0.055 0.000 0.956 214 R HN 0.616 nan 8.270 nan 0.000 0.478 215 T N -3.489 110.966 114.554 -0.166 0.000 3.107 215 T HA -0.006 4.344 4.350 0.000 0.000 0.249 215 T C 1.770 176.373 174.700 -0.162 0.000 1.096 215 T CA 0.424 62.455 62.100 -0.114 0.000 1.012 215 T CB 0.224 69.051 68.868 -0.067 0.000 0.977 215 T HN 0.134 nan 8.240 nan 0.000 0.527 216 S N 1.480 116.977 115.700 -0.338 0.000 2.400 216 S HA -0.091 4.379 4.470 0.000 0.000 0.232 216 S C 1.400 175.864 174.600 -0.226 0.000 1.025 216 S CA 0.671 58.676 58.200 -0.325 0.000 0.993 216 S CB -0.984 61.935 63.200 -0.467 0.000 0.808 216 S HN 0.500 nan 8.310 nan 0.000 0.478 217 F N 1.686 121.665 119.950 0.049 0.000 2.456 217 F HA 0.175 4.702 4.527 -0.000 0.000 0.298 217 F C 2.422 178.249 175.800 0.045 0.000 1.104 217 F CA -0.538 57.508 58.000 0.078 0.000 1.435 217 F CB -1.153 37.857 39.000 0.017 0.000 1.078 217 F HN 0.038 nan 8.300 nan 0.000 0.546 218 V N 1.328 121.315 119.914 0.122 0.000 2.233 218 V HA -0.232 3.888 4.120 0.000 0.000 0.247 218 V C -0.074 176.057 176.094 0.062 0.000 1.050 218 V CA 2.136 64.472 62.300 0.060 0.000 1.010 218 V CB -1.854 29.978 31.823 0.015 0.000 0.637 218 V HN 0.176 nan 8.190 nan 0.000 0.444 219 P HA -0.134 nan 4.420 nan 0.000 0.215 219 P C 1.754 179.115 177.300 0.102 0.000 1.157 219 P CA 1.957 65.097 63.100 0.067 0.000 0.868 219 P CB -0.415 31.320 31.700 0.059 0.000 0.788 220 G N -0.166 108.732 108.800 0.164 0.000 2.491 220 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 220 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 220 G C 1.632 176.700 174.900 0.279 0.000 1.180 220 G CA 1.261 46.524 45.100 0.272 0.000 0.774 220 G HN 0.166 nan 8.290 nan 0.000 0.562 221 V N 0.916 120.880 119.914 0.084 0.000 2.307 221 V HA -0.102 4.018 4.120 0.000 0.000 0.245 221 V C 2.920 178.967 176.094 -0.079 0.000 1.045 221 V CA 1.490 63.631 62.300 -0.265 0.000 1.024 221 V CB -0.505 31.141 31.823 -0.296 0.000 0.651 221 V HN 0.336 nan 8.190 nan 0.000 0.449 222 L N -0.616 120.603 121.223 -0.008 0.000 2.083 222 L HA -0.176 4.164 4.340 0.000 0.000 0.209 222 L C 2.503 179.392 176.870 0.032 0.000 1.083 222 L CA 1.145 55.992 54.840 0.012 0.000 0.752 222 L CB -0.627 41.443 42.059 0.019 0.000 0.899 222 L HN 0.366 nan 8.230 nan 0.000 0.433 223 L N 0.775 122.032 121.223 0.056 0.000 1.990 223 L HA -0.193 4.147 4.340 0.000 0.000 0.213 223 L C 2.552 179.464 176.870 0.070 0.000 1.072 223 L CA 2.248 57.127 54.840 0.065 0.000 0.755 223 L CB -0.892 41.217 42.059 0.084 0.000 0.889 223 L HN 0.142 nan 8.230 nan 0.000 0.432 224 A N -1.716 121.166 122.820 0.105 0.000 2.172 224 A HA -0.027 4.293 4.320 0.000 0.000 0.216 224 A C 2.170 179.789 177.584 0.060 0.000 1.154 224 A CA 1.523 53.633 52.037 0.122 0.000 0.701 224 A CB -0.684 18.477 19.000 0.269 0.000 0.789 224 A HN 0.367 nan 8.150 nan 0.000 0.465 225 V N -0.733 119.200 119.914 0.033 0.000 2.436 225 V HA -0.087 4.033 4.120 0.000 0.000 0.240 225 V C 2.337 178.450 176.094 0.030 0.000 1.040 225 V CA 1.467 63.785 62.300 0.029 0.000 1.052 225 V CB -0.587 31.248 31.823 0.020 0.000 0.707 225 V HN 0.487 nan 8.190 nan 0.000 0.469 226 R N -0.286 120.231 120.500 0.028 0.000 2.303 226 R HA -0.106 4.234 4.340 0.000 0.000 0.225 226 R C 2.158 178.467 176.300 0.016 0.000 1.114 226 R CA 1.232 57.347 56.100 0.024 0.000 1.007 226 R CB -0.096 30.218 30.300 0.025 0.000 0.861 226 R HN 0.332 nan 8.270 nan 0.000 0.471 227 R N -0.574 119.933 120.500 0.012 0.000 2.521 227 R HA 0.207 4.547 4.340 0.000 0.000 0.289 227 R C 1.564 177.846 176.300 -0.029 0.000 0.936 227 R CA -0.100 55.999 56.100 -0.002 0.000 1.089 227 R CB 0.404 30.711 30.300 0.012 0.000 1.348 227 R HN 0.119 nan 8.270 nan 0.000 0.536 228 I N 0.695 121.240 120.570 -0.042 0.000 2.614 228 I HA -0.122 4.048 4.170 0.000 0.000 0.258 228 I C 1.765 177.732 176.117 -0.250 0.000 1.189 228 I CA 1.192 62.428 61.300 -0.105 0.000 1.462 228 I CB 0.109 38.065 38.000 -0.074 0.000 1.092 228 I HN 0.259 nan 8.210 nan 0.000 0.442 229 A N 0.053 122.744 122.820 -0.216 0.000 2.067 229 A HA -0.180 4.140 4.320 0.000 0.000 0.219 229 A C 2.034 179.542 177.584 -0.127 0.000 1.158 229 A CA 1.302 53.202 52.037 -0.228 0.000 0.661 229 A CB -0.396 18.562 19.000 -0.070 0.000 0.801 229 A HN 0.517 nan 8.150 nan 0.000 0.452 230 E N 0.308 120.458 120.200 -0.084 0.000 1.998 230 E HA -0.123 4.227 4.350 0.000 0.000 0.196 230 E C 0.930 177.501 176.600 -0.049 0.000 1.003 230 E CA 0.982 57.353 56.400 -0.048 0.000 0.829 230 E CB -0.162 29.520 29.700 -0.031 0.000 0.777 230 E HN 0.614 nan 8.360 nan 0.000 0.460 231 R N 2.066 122.534 120.500 -0.053 0.000 2.254 231 R HA 0.295 4.635 4.340 0.000 0.000 0.318 231 R C -2.774 173.496 176.300 -0.050 0.000 1.031 231 R CA -2.087 53.988 56.100 -0.041 0.000 0.905 231 R CB 0.443 30.724 30.300 -0.032 0.000 1.050 231 R HN -0.084 nan 8.270 nan 0.000 0.456 232 P HA 0.314 nan 4.420 nan 0.000 0.279 232 P C 0.274 177.577 177.300 0.005 0.000 1.276 232 P CA 0.313 63.407 63.100 -0.010 0.000 0.801 232 P CB 0.706 32.410 31.700 0.006 0.000 1.127 233 G N -0.589 108.228 108.800 0.028 0.000 2.645 233 G HA2 -0.193 3.767 3.960 0.000 0.000 0.246 233 G HA3 -0.193 3.767 3.960 0.000 0.000 0.246 233 G C -1.021 173.902 174.900 0.039 0.000 1.322 233 G CA -0.124 44.999 45.100 0.039 0.000 0.898 233 G HN 0.740 nan 8.290 nan 0.000 0.573 234 L N 0.107 121.353 121.223 0.038 0.000 2.349 234 L HA 0.746 5.086 4.340 0.000 0.000 0.275 234 L C 0.542 177.407 176.870 -0.009 0.000 1.115 234 L CA 0.453 55.313 54.840 0.033 0.000 0.820 234 L CB 1.547 43.638 42.059 0.054 0.000 1.135 234 L HN 0.794 nan 8.230 nan 0.000 0.445 235 T N 4.451 118.992 114.554 -0.022 0.000 2.879 235 T HA 0.492 4.842 4.350 0.000 0.000 0.290 235 T C -0.973 173.672 174.700 -0.093 0.000 0.993 235 T CA -0.351 61.715 62.100 -0.058 0.000 0.975 235 T CB 1.394 70.236 68.868 -0.044 0.000 0.981 235 T HN 0.373 nan 8.240 nan 0.000 0.439 236 V N 3.646 123.467 119.914 -0.155 0.000 2.407 236 V HA 0.812 4.932 4.120 0.000 0.000 0.278 236 V C 0.784 176.757 176.094 -0.201 0.000 1.037 236 V CA 0.285 62.452 62.300 -0.223 0.000 0.900 236 V CB 0.635 32.228 31.823 -0.384 0.000 0.983 236 V HN 1.285 nan 8.190 nan 0.000 0.459 237 G N 3.714 112.381 108.800 -0.222 0.000 2.730 237 G HA2 -0.084 3.876 3.960 0.000 0.000 0.686 237 G HA3 -0.084 3.876 3.960 0.000 0.000 0.686 237 G C -0.226 174.544 174.900 -0.216 0.000 1.343 237 G CA -0.134 44.826 45.100 -0.234 0.000 0.826 237 G HN 0.808 nan 8.290 nan 0.000 0.582 238 L N 0.470 121.551 121.223 -0.236 0.000 2.446 238 L HA 0.300 4.640 4.340 0.000 0.000 0.219 238 L C 2.400 179.205 176.870 -0.108 0.000 1.116 238 L CA 2.105 56.854 54.840 -0.153 0.000 0.844 238 L CB -0.302 41.666 42.059 -0.152 0.000 0.970 238 L HN 0.719 nan 8.230 nan 0.000 0.457 239 E N 0.023 120.144 120.200 -0.131 0.000 2.085 239 E HA -0.190 4.160 4.350 0.000 0.000 0.194 239 E C -0.636 175.892 176.600 -0.119 0.000 0.994 239 E CA 1.611 57.925 56.400 -0.143 0.000 0.801 239 E CB -1.581 28.028 29.700 -0.152 0.000 0.743 239 E HN 0.372 nan 8.360 nan 0.000 0.453 240 P HA -0.186 nan 4.420 nan 0.000 0.216 240 P C 0.960 178.228 177.300 -0.052 0.000 1.154 240 P CA 1.237 64.296 63.100 -0.069 0.000 0.865 240 P CB -0.008 31.654 31.700 -0.062 0.000 0.789 241 L N -2.064 119.133 121.223 -0.043 0.000 2.395 241 L HA -0.020 4.320 4.340 0.000 0.000 0.218 241 L C 1.864 178.721 176.870 -0.023 0.000 1.130 241 L CA 0.751 55.579 54.840 -0.021 0.000 0.826 241 L CB -0.677 41.385 42.059 0.005 0.000 0.941 241 L HN 0.004 nan 8.230 nan 0.000 0.451 242 L N -0.647 120.547 121.223 -0.048 0.000 2.629 242 L HA 0.084 4.424 4.340 0.000 0.000 0.230 242 L C -0.029 176.808 176.870 -0.054 0.000 1.151 242 L CA -0.182 54.627 54.840 -0.051 0.000 0.924 242 L CB -0.278 41.730 42.059 -0.086 0.000 1.137 242 L HN 0.208 nan 8.230 nan 0.000 0.457 243 D N 0.204 120.574 120.400 -0.049 0.000 2.701 243 D HA -0.214 4.426 4.640 0.000 0.000 0.235 243 D C 0.699 176.968 176.300 -0.053 0.000 1.155 243 D CA 0.571 54.548 54.000 -0.037 0.000 0.649 243 D CB -0.510 40.284 40.800 -0.011 0.000 1.050 243 D HN 0.201 nan 8.370 nan 0.000 0.425 244 L N -0.214 120.934 121.223 -0.126 0.000 2.639 244 L HA 0.219 4.559 4.340 0.000 0.000 0.183 244 L C 1.831 178.612 176.870 -0.147 0.000 1.308 244 L CA 1.760 56.448 54.840 -0.254 0.000 0.875 244 L CB -1.138 40.578 42.059 -0.573 0.000 1.189 244 L HN 0.468 nan 8.230 nan 0.000 0.523 245 H N 0.000 118.974 119.070 -0.159 0.000 2.539 245 H HA 0.000 4.556 4.556 0.000 0.000 0.296 245 H CA 0.000 56.025 56.048 -0.038 0.000 1.023 245 H CB 0.000 29.765 29.762 0.004 0.000 1.292 245 H HN 0.000 nan 8.280 nan 0.000 0.496